Crystallography Open Database

Information card for entry 7247347

Preview

Coordinates	7247347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 Cu N2 P S4
Calculated formula	C38 H26 Cu N2 P S4
SMILES	[Cu]12(Sc3c(S2)c(ccc3)C#N)Sc2c(S1)cccc2C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Cyano benzene functionalised Ni and Cu bisdithiolene complexes
Authors of publication	Costa, António G.; Lopes, Gonçalo; Ribeiro, Susana; Santos, Isabel C.; Simão, Dulce; Pereira, Laura C. J.; Le Breton, Nolwenn; Choua, Sylvie; Baudron, Stéphane A.; Almeida, Manuel; Rabaça, Sandra
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	37
Pages of publication	5362 - 5371
a	7.7936 ± 0.0004 Å
b	15.7909 ± 0.0009 Å
c	14.0517 ± 0.0008 Å
α	90°
β	95.771 ± 0.002°
γ	90°
Cell volume	1720.55 ± 0.16 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1085
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
286728 (current)	2023-10-06	cif/ Updating files of 7247344, 7247345, 7247346, 7247347, 7247348, 7247349, 7247350, 7247351 Original log message: Adding full bibliography for 7247344--7247351.cif.	7247347.cif
286268	2023-09-08	cif/ Adding structures of 7247344, 7247345, 7247346, 7247347, 7247348, 7247349, 7247350, 7247351 via cif-deposit CGI script.	7247347.cif