Literature DB >> 30378582

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector. Corrigendum.

E van Genderen1, M T B Clabbers1, P P Das2, A Stewart3, I Nederlof1, K C Barentsen1, Q Portillo2, N S Pannu1, S Nicolopoulos2, T Gruene4, J P Abrahams1.   

Abstract

Corrections are made to Table 1 in the article by van Genderen et al. [Acta Cryst. (2016), A72, 236-242]. open access.

Entities:  

Keywords:  Timepix quantum area detector; carbamazepine; electron diffraction structure determination; electron nanocrystallography; nicotinic acid

Year:  2018        PMID: 30378582      PMCID: PMC6207913          DOI: 10.1107/S2053273318014079

Source DB:  PubMed          Journal:  Acta Crystallogr A Found Adv        ISSN: 2053-2733            Impact factor:   2.290


In the article by van Genderen et al. (2016 ▸), the scattering factors used in the refinements and in the CIF file were for X-ray scattering rather than for electron scattering. The correct scattering factors have now been used and the statistics that were affected by this error (model statistics R complete, R1 and wR2) have been recalculated. This affects six entries in Table 1 ▸ of the original publication. The correct values are given here. The corrected CIF and supporting information are also made available.
Table 1

Corrected statistics

 CarbamazepineNicotinic acid
Refinement statistics
R complete 31.837.7
R1 (%)27.934.1
wR2 (%)55.260.1

Luebben & Gruene (2015 ▸).

Crystal structure: contains datablock(s) global, carbamazepine_single, carbamazepine_5x-merged, nicotinic_acid_single, nicotinic_acid_2x-merged. DOI: 10.1107/S2053273318014079/td9026sup1.cif Supporting information file. DOI: 10.1107/S2053273318014079/td9026sup2.pdf CCDC references: 1438802, 1438803, 1438804, 1438805, 1438806
  2 in total

1.  New method to compute Rcomplete enables maximum likelihood refinement for small datasets.

Authors:  Jens Luebben; Tim Gruene
Journal:  Proc Natl Acad Sci U S A       Date:  2015-07-06       Impact factor: 11.205

2.  Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector.

Authors:  E van Genderen; M T B Clabbers; P P Das; A Stewart; I Nederlof; K C Barentsen; Q Portillo; N S Pannu; S Nicolopoulos; T Gruene; J P Abrahams
Journal:  Acta Crystallogr A Found Adv       Date:  2016-02-05       Impact factor: 2.290

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.