Crystallography Open Database

Information card for entry 1542544

Preview

Coordinates	1542544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 F9 N6 O7
Calculated formula	C12 H17 F9 N6 O7
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	12.335 ± 0.004 Å
b	21.047 ± 0.008 Å
c	7.89 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2048.4 ± 1.3 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1542544.cif
176893	2016-02-25	cif/ Adding structures of 1542543, 1542544, 1542545 via cif-deposit CGI script.	1542544.cif