Crystallography Open Database

Information card for entry 4512376

Preview

Coordinates	4512376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 N4 O6 S
Calculated formula	C33 H34 N4 O6 S
SMILES	S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[NH3+]c1ccc(cc1)Cc1ccc(N)cc1.[NH3+]c1ccc(cc1)Cc1ccc(N)cc1
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	13.692 ± 0.013 Å
b	10.075 ± 0.01 Å
c	22.69 ± 0.02 Å
α	90°
β	102.745 ± 0.011°
γ	90°
Cell volume	3053 ± 5 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	0.0567
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4512376.cif
131330	2015-02-07	cif/ Updating files of 4512374, 4512375, 4512376 Original log message: Adding full bibliography for 4512374--4512376.cif.	4512376.cif
127611	2014-11-21	cif/ Adding structures of 4512376 via cif-deposit CGI script.	4512376.cif