Crystallography Open Database

Information card for entry 1512813

Preview

Coordinates	1512813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H45 Cd N7 O12
Calculated formula	C63 H45 Cd N7 O12
SMILES	[Cd]12(OC(=[O]1)c1cc(O)c(N3C(=O)c4cccc5cccc(c45)C3=O)cc1)(OC(=[O]2)c1cc(O)c(N2C(=O)c3cccc4c3c(ccc4)C2=O)cc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1.c1cnccc1.O.O
Title of publication	Hydroxy-carboxylates of manganese, zinc and cadmium
Authors of publication	Devendra Singh; Jubaraj B. Baruah
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	703 - 709
a	18.9798 ± 0.0005 Å
b	21.1468 ± 0.0005 Å
c	29.1998 ± 0.0008 Å
α	90°
β	95.448 ± 0.002°
γ	90°
Cell volume	11666.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0706
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1512813.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512813.cif
90898	2013-11-20	cif/ Adding structures of 1512813 via cif-deposit CGI script.	1512813.cif