Crystallography Open Database

Information card for entry 1551362

Preview

Coordinates	1551362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O2 S
Calculated formula	C12 H10 N2 O2 S
SMILES	S1(=O)(=O)c2c(ccc(N)c2)c2c1cc(N)cc2
Title of publication	Sulfone-containing covalent organic frameworks for photocatalytic hydrogen evolution from water
Authors of publication	Xiaoyan Wang; Linjiang Chen; Samantha Y. Chong; Marc A. Little; Yongzhen Wu; Wei-Hong Zhu; Rob Clowes; Yong Yan; Martijn A. Zwijnenburg; Reiner Sebastian Sprick; Andrew I. Cooper
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	1180 - 1189
a	7.4654 ± 0.0004 Å
b	8.3783 ± 0.0004 Å
c	17.0551 ± 0.0008 Å
α	97.595 ± 0.004°
β	100.424 ± 0.004°
γ	90.636 ± 0.004°
Cell volume	1039.27 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1551362.cif
215880	2019-06-12	cif/ Adding structures of 1551362 via cif-deposit CGI script.	1551362.cif