Crystallography Open Database

Information card for entry 4504319

Preview

Coordinates	4504319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H58 Cd N18 O14
Calculated formula	C52 H58 Cd N18 O14
SMILES	c1ccc(c[n]1[Cd]([OH2])([n]1cccc(c1)NC(=O)Nc1cccnc1)([n]1cccc(c1)NC(=O)Nc1cnccc1)([n]1cccc(c1)NC(=O)Nc1cnccc1)[OH2])NC(=O)Nc1cnccc1.c1cc(ccc1C)C.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
Title of publication	Isomerism in Coordination Complexes and Polymers Derived from Bispyridylurea Ligands: Effect of Solvents, Conformational Flexibility, and Positional Isomerism of the Ligands
Authors of publication	Kumar, D. Krishna; Das, Amitava; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	10
Pages of publication	2096
a	7.435 ± 0.002 Å
b	13.696 ± 0.004 Å
c	14.03 ± 0.004 Å
α	102.141 ± 0.004°
β	92.28 ± 0.005°
γ	92.164 ± 0.005°
Cell volume	1394.1 ± 0.7 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	0.0545
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1226
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
179578 (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 4/50/43.	4504319.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504319.cif
45051	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504319 via cif-deposit CGI script.	4504319.cif