Crystallography Open Database

Information card for entry 1512614

Preview

Coordinates	1512614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H29 Cd Cl2 N5 O8
Calculated formula	C16 H29 Cd Cl2 N5 O8
SMILES	[Cd]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Investigation of metal cyclam complexes as potential catalysts for the production of dimethyl carbonate
Authors of publication	Constantine A. Stewart; Diane A. Dickie; Richard A. Kemp
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	268 - 276
a	8.4545 ± 0.0005 Å
b	25.9833 ± 0.0014 Å
c	12.9443 ± 0.0007 Å
α	90°
β	123.926 ± 0.004°
γ	90°
Cell volume	2359.5 ± 0.3 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	6
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	0.1484
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1512614.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512614.cif
89863	2013-11-14	cif/ Adding structures of 1512614 via cif-deposit CGI script.	1512614.cif