Crystallography Open Database

Information card for entry 7226208

Preview

Coordinates	7226208.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C1S
Formula	C30 H24 Cu N4 O P S2
Calculated formula	C30 H24 Cu N4 O P S2
SMILES	[Cu]1(SC#N)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2C=[N]1NC(=O)c1sccc1
Title of publication	Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach
Authors of publication	Gholivand, Khodayar; Farshadfar, Kaveh; Roe, S. Mark; Hosseini, Mahdieh; Gholami, Akram
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	37
Pages of publication	7104
a	10.7768 ± 0.0009 Å
b	11.0362 ± 0.0008 Å
c	12.2584 ± 0.0005 Å
α	85.195 ± 0.005°
β	78.024 ± 0.005°
γ	80.116 ± 0.006°
Cell volume	1403.3 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
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
187044 (current)	2016-10-08	cif/ Updating files of 7226207, 7226208, 7226209, 7226210 Original log message: Adding full bibliography for 7226207--7226210.cif.	7226208.cif
185737	2016-08-11	cif/ Adding structures of 7226207, 7226208, 7226209, 7226210 via cif-deposit CGI script.	7226208.cif