Literature DB >> 12037338

Fast estimation of crystal densities.

Detlef Walter Maria Hofmann1.   

Abstract

A simple, efficient and accurate method for the estimation of crystal densities is of interest for different applications. By analysis of the Cambridge Structural Database (CSD) we derived an average atom volume method to estimate the cell volume for a given formula and Z value. This method extends the work of Mighell et al. (1987) by inclusion of the thermal expansion and error estimation.

Year:  2002        PMID： 12037338     DOI： 10.1107/s0108768101021814

Source DB:  PubMed          Journal:  Acta Crystallogr B        ISSN： 0108-7681


  8 in total

1.  Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing.

Authors:  Carina Schlesinger; Stefan Habermehl; Dragica Prill
Journal:  J Appl Crystallogr       Date:  2021-05-09       Impact factor: 3.304

2.  A computational approach to design energetic ionic liquids.

Authors:  Hari Ji Singh; Uttama Mukherjee
Journal:  J Mol Model       Date:  2013-02-08       Impact factor: 1.810

3.  A Cu(ii)-MOF based on a propargyl carbamate-functionalized isophthalate ligand.

Authors:  Maria Cristina Cassani; Francesca Gambassi; Barbara Ballarin; Daniele Nanni; Ilaria Ragazzini; Davide Barreca; Chiara Maccato; Antonietta Guagliardi; Norberto Masciocchi; Alessandro Kovtun; Katia Rubini; Elisa Boanini
Journal:  RSC Adv       Date:  2021-06-07       Impact factor: 3.361

4.  Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.

Authors:  Jacco van de Streek
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2015-02-01

5.  Weak inter-actions in crystals: old concepts, new developments.

Authors:  Andrei S Batsanov
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2018-04-17

6.  Insight into the Structure and Properties of Novel Imidazole-Based Salts of Salicylic Acid.

Authors:  Inês C B Martins; Dominik Al-Sabbagh; Klas Meyer; Michael Maiwald; Gudrun Scholz; Franziska Emmerling
Journal:  Molecules       Date:  2019-11-15       Impact factor: 4.411

7.  Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions.

Authors:  Stefan Habermehl; Carina Schlesinger; Martin U Schmidt
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2022-03-16

8.  Density Prediction of Ionic Liquids at Different Temperatures Using the Average Free Volume Model.

Authors:  Yang Yu; Yunyun Chen
Journal:  ACS Omega       Date:  2021-06-07
  8 in total

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