Crystallography Open Database

Information card for entry 8102414

Preview

Coordinates	8102414.cif

Structure parameters

Chemical name	bis(salicylato)(neocuproin)cadmium(II)
Formula	C28 H22 Cd N2 O6
Calculated formula	C28 H22 Cd N2 O6
SMILES	[Cd]123([O]=C(O1)c1c(O)cccc1)([O]=C(O2)c1c(O)cccc1)[n]1c(ccc2ccc4ccc([n]3c4c12)C)C
Title of publication	Crystal structure of bis(salicylato)(neocuproin)cadmium(II), Cd(C7H5O3)2(C14H12N2)
Authors of publication	Pascale Lemoine; Dung Nguyen-Huy; Bernard Viossat
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	143
a	11.505 ± 0.004 Å
b	16.787 ± 0.007 Å
c	13.457 ± 0.004 Å
α	90°
β	106.69 ± 0.02°
γ	90°
Cell volume	2489.5 ± 1.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102414.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102414.cif
13153	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102414 via cif-deposit CGI script.	8102414.cif