Crystallography Open Database

Information card for entry 1542543

Preview

Coordinates	1542543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6.2 N6 O0.1
Calculated formula	C9 H6.2001 N6 O0.1
Title of publication	High-symmetry hydrogen-bonded organic frameworks: air separation and crystal-to-crystal structural transformation.
Authors of publication	Zhou, Dong-Dong; Xu, Yan-Tong; Lin, Rui-Biao; Mo, Zong-Wen; Zhang, Wei-Xiong; Zhang, Jie-Peng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	28
Pages of publication	4991 - 4994
a	12.657 ± 0.004 Å
b	12.657 ± 0.004 Å
c	9.296 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1289.7 ± 0.7 Å³
Cell temperature	117 ± 2 K
Ambient diffraction temperature	117 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
181569 (current)	2016-04-05	cif/ Updating files of 1542543, 1542544, 1542545 Original log message: Adding full bibliography for 1542543--1542545.cif.	1542543.cif
176893	2016-02-25	cif/ Adding structures of 1542543, 1542544, 1542545 via cif-deposit CGI script.	1542543.cif