Crystallography Open Database

Information card for entry 2241957

2241956 << 2241957 >> 2241958

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Structure parameters

Chemical name	<i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)cadmium
Formula	C36 H40 Cd N6 O8
Calculated formula	C36 H40 Cd N6 O8
SMILES	c1c[n]([Cd]([n]2cc(ccc2)C(=O)N(CC)CC)(OC(=O)c2ccc(cc2)C#N)(OC(=O)c2ccc(cc2)C#N)([OH2])[OH2])cc(c1)C(=O)N(CC)CC
Title of publication	Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)cadmium
Authors of publication	Akduran, Nurcan; Sertçelik, Mustafa; Aydoğdu, Ömer; Necefoğlu, Hacali; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1827 - 1829
a	7.5125 ± 0.0002 Å
b	8.6671 ± 0.0003 Å
c	15.3079 ± 0.0005 Å
α	86.198 ± 0.003°
β	76.249 ± 0.004°
γ	74.73 ± 0.003°
Cell volume	933.97 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0279
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188578 (current)	2016-11-19	cif/ hkl/ Adding structures of 2241957 via cif-deposit CGI script.	2241957.cif 2241957.hkl