Crystallography Open Database

Information card for entry 1517036

Preview

Coordinates	1517036.cif

Structure parameters

Formula	C40 H46 Cd N12 O18
Calculated formula	C40 H46 Cd N12 O18
SMILES	[Cd]([OH2])([OH2])(OC(=O)c1cc(N(=O)=O)ccc1)(OC(=O)c1cc(N(=O)=O)ccc1)([N]12CN3CN(C1)CN(C3)C2)[N]12CN3CN(CN(C1)C3)C2.OC(=O)c1cc(N(=O)=O)ccc1.OC(=O)c1cc(N(=O)=O)ccc1
Title of publication	Structural variations in the complexes of cadmium(II), hexamethylenetetramine, and 2-, 3- and 4-nitrobenzoates
Authors of publication	Shantanu Hazra; Biswarup Sarkar; Subrata Naiya; Michael G.B. Drew; Ashutosh Ghosh
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	12 - 19
a	7.8716 ± 0.0019 Å
b	11.583 ± 0.003 Å
c	12.6457 ± 0.0015 Å
α	84.717 ± 0.014°
β	75.307 ± 0.015°
γ	85.07 ± 0.02°
Cell volume	1108.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517036.cif
119945	2014-07-10	cif/ Adding structures of 1517036 via cif-deposit CGI script.	1517036.cif