Crystallography Open Database

Information card for entry 1551363

Preview

Coordinates	1551363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N2 O4 S2
Calculated formula	C18 H12 N2 O4 S2
SMILES	c1c2c3c(cc(cc3)N)S(=O)(=O)c2cc2c1S(=O)(=O)c1c2ccc(c1)N
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	5.8666 ± 0.0002 Å
b	10.0313 ± 0.0003 Å
c	13.5015 ± 0.0004 Å
α	90°
β	97.082 ± 0.003°
γ	90°
Cell volume	788.5 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
215881 (current)	2019-06-12	cif/ Adding structures of 1551363 via cif-deposit CGI script.	1551363.cif