Crystallography Open Database

Information card for entry 1544458

Preview

Coordinates	1544458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl N2 O5
Calculated formula	C11 H11 Cl N2 O5
SMILES	O=C(O)c1ccc(cc1n1cc[nH+]c1)C(=O)O.[Cl-].O
Title of publication	Postsynthetic ionization of an imidazole-containing metal-organic framework for the cycloaddition of carbon dioxide and epoxides.
Authors of publication	Liang, Jun; Chen, Rui-Ping; Wang, Xiu-Yun; Liu, Tao-Tao; Wang, Xu-Sheng; Huang, Yuan-Biao; Cao, Rong
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1570 - 1575
a	6.98145 ± 0.00013 Å
b	21.3099 ± 0.0004 Å
c	8.10016 ± 0.00014 Å
α	90°
β	97.9679 ± 0.0017°
γ	90°
Cell volume	1193.46 ± 0.04 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 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	0.0306
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196353 (current)	2017-05-06	cif/ Updating files of 1544458 Original log message: Adding full bibliography for 1544458.cif.	1544458.cif
191502	2017-02-04	cif/ Updating files of 1544458 Original log message: Adding full bibliography for 1544458.cif.	1544458.cif
187775	2016-11-03	cif/ Adding structures of 1544458 via cif-deposit CGI script.	1544458.cif