Crystallography Open Database

Information card for entry 4512374

Preview

Coordinates	4512374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O7 S
Calculated formula	C20 H22 N2 O7 S
SMILES	S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)[O-].[NH3+]c1ccc(cc1)Cc1ccc([NH3+])cc1.O
Title of publication	Cyclic Interconversion among Molecular Salts via Neat Grinding and Related Photoluminescence Properties
Authors of publication	Liu, Hong-liang; Xie, Yi-Fei; Pan, Zhi-gang; Famulari, Antonino; Guo, Fang; Zhou, Zhongfu; Martí-Rujas, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6528
a	6.1214 ± 0.0012 Å
b	17.328 ± 0.003 Å
c	19.009 ± 0.004 Å
α	90°
β	96.294 ± 0.003°
γ	90°
Cell volume	2004.2 ± 0.7 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	0.0885
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1238
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
179670 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23.	4512374.cif
131330	2015-02-07	cif/ Updating files of 4512374, 4512375, 4512376 Original log message: Adding full bibliography for 4512374--4512376.cif.	4512374.cif
127609	2014-11-21	cif/ Adding structures of 4512374 via cif-deposit CGI script.	4512374.cif