Crystallography Open Database

Information card for entry 4507536

Preview

Coordinates	4507536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Cd Cl2 N6 O4
Calculated formula	C34 H22 Cd Cl2 N6 O4
SMILES	c1c[n]2[Cd]3([n]4cccc(C(=O)c5nc(C(=O)c(c2)c1)ccc5)c4)([n]1cc(ccc1)C(=O)c1cccc(n1)C(=O)c1ccc[n]3c1)(Cl)Cl
Title of publication	Group 12 Metal Complexes of Semirigid 2,6-Pyridinediylbis(3-pyridinyl)methanone: Role of Counteranions and Solvent in Product Formation
Authors of publication	Wan, Chong-Qing; Li, Ai-Min; Al-Thabaiti, Shaeel A.; Mak, Thomas C. W.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1926
a	14.9938 ± 0.0019 Å
b	12.6823 ± 0.0016 Å
c	8.2101 ± 0.001 Å
α	90°
β	91.66 ± 0.002°
γ	90°
Cell volume	1560.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0452
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179611 (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 4/50/75.	4507536.cif
85556	2013-05-07	cif/ Adding structures of 4507536, 4507537, 4507538, 4507539, 4507540, 4507541, 4507542, 4507543, 4507544 via cif-deposit CGI script.	4507536.cif