Crystallography Open Database

Information card for entry 4348293

Preview

Coordinates	4348293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N4 O6 S
Calculated formula	C12 H12 N4 O6 S
SMILES	C(=O)(c1cc[nH+]cc1)NNC(=O)c1cc[nH+]cc1.O=S(=O)([O-])[O-]
Title of publication	Inorganic anion-assisted supramolecular assemblies of bent dipyridines: effects of anionic geometries on hydrogen-bonding networks
Authors of publication	Ding, Xue-Hua; Wang, Shi; Li, Yong-Hua; Huang, Wei
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	3
Pages of publication	263
a	7.2667 ± 0.0015 Å
b	13.421 ± 0.003 Å
c	14.883 ± 0.003 Å
α	90°
β	104.05 ± 0.03°
γ	90°
Cell volume	1408.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0472
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232864 (current)	2019-11-23	cif/ Adding structures of 4348287, 4348288, 4348289, 4348290, 4348291, 4348292, 4348293 via cif-deposit CGI script.	4348293.cif