Crystallography Open Database

Information card for entry 1540509

Preview

Coordinates	1540509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Ca N4 O14 S2
Calculated formula	C24 H26 Ca N4 O14 S2
SMILES	[Ca]([OH2])([OH2])(OS(=O)(c1ccccc1/C=N/NC(=O)c1occc1)=[O]1)OS(c2ccccc2/C=N/NC(=O)c2occc2)(=O)=[O][Ca]1([OH2])([OH2])(OS(=O)(c1ccccc1/C=N/NC(=O)c1occc1)=O)OS(c1ccccc1/C=N/NC(=O)c1occc1)(=O)=O.O.O.O.O
Title of publication	Synthesis and Crystal Structure of a 1D Chained Coordination Polymer Constructed from Ca2+ and 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate
Authors of publication	Tai, Xi-Shi; Wang, Xin
Journal of publication	Crystals
Year of publication	2015
Journal volume	5
Journal issue	4
Pages of publication	458
a	16.355 ± 0.003 Å
b	17.478 ± 0.004 Å
c	5.4549 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1559.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1848
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540509.cif
170128	2015-11-06	cif/ Adding structures of 1540509 via cif-deposit CGI script.	1540509.cif