Crystallography Open Database

Information card for entry 7224592

Preview

Coordinates	7224592.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2
Formula	C62 H54 Br2 Cu2 N8 O2 P2 S2
Calculated formula	C62 H54 Br2 Cu2 N8 O2 P2 S2
SMILES	c1cc(cc[n]1[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br][Cu]([n]2ccc(cc2)/C=N/NC(=O)c2cccs2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br]1)/C=N/NC(=O)c1cccs1.N#CC.N#CC
Title of publication	Structural and photophysical characterization of mono- and binuclear Cu(i) complexes based on carbohydrazones: a combined experimental and computational study
Authors of publication	Gholivand, Khodayar; Farshadfer, Kaveh; Roe, S. Mark; Gholami, Akram; Esrafili, Mehdi D.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	2873
a	8.5296 ± 0.0009 Å
b	13.6245 ± 0.0018 Å
c	14.4843 ± 0.0017 Å
α	69.313 ± 0.011°
β	83.252 ± 0.009°
γ	72.076 ± 0.01°
Cell volume	1498.2 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182656 (current)	2016-05-06	cif/ Updating files of 7224588, 7224589, 7224590, 7224591, 7224592 Original log message: Adding full bibliography for 7224588--7224592.cif.	7224592.cif
178156	2016-03-12	cif/ Adding structures of 7224588, 7224589, 7224590, 7224591, 7224592 via cif-deposit CGI script.	7224592.cif