Crystallography Open Database

Information card for entry 4507458

Preview

Coordinates	4507458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cd N2 O15
Calculated formula	C22 H18 Cd N2 O15
SMILES	[Cd]1234([O](c5cccc(OCC(=O)O)c5[O]2CC(=O)O3)CC(=O)O1)([OH2])[n]1ccccc1c1[n]4cccc1.O.O.O.O.O
Title of publication	Metal(II) Complexes Based on Benzene-1,2,3-triyldioxy-triacetate: Structures and Photoluminescence Properties
Authors of publication	Gong, Yun; Jiang, Peng Gang; Li, Jian; Wu, Tao; Lin, Jian Hua
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1059
a	8.1 ± 0.0007 Å
b	11.11 ± 0.0009 Å
c	15.9077 ± 0.001 Å
α	106.128 ± 0.006°
β	96.718 ± 0.006°
γ	96.03 ± 0.007°
Cell volume	1351.5 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.032
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507458.cif
85517	2013-05-07	cif/ Adding structures of 4507454, 4507455, 4507456, 4507457, 4507458 via cif-deposit CGI script.	4507458.cif