Crystallography Open Database

Information card for entry 4132369

Preview

Coordinates	4132369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N4 O2
Calculated formula	C10 H12 N4 O2
SMILES	c1cc(ccn1)/N=N/c1ccncc1.O.O
Title of publication	Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.
Authors of publication	Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6467 - 6473
a	9.8903 ± 0.0007 Å
b	4.6929 ± 0.0003 Å
c	11.8569 ± 0.0009 Å
α	90°
β	96.707 ± 0.003°
γ	90°
Cell volume	546.56 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0882
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
242352 (current)	2019-11-26	cif/ Adding structures of 4132369 via cif-deposit CGI script.	4132369.cif