Crystallography Open Database

Information card for entry 7245179

Preview

Coordinates	7245179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl5 Cu N4
Calculated formula	C15 H17 Cl5 Cu N4
SMILES	[Cu](Cl)(Cl)([Cl-])[Cl-].[Cl-].n1(c[n+](cc1)Cc1[nH+]cccc1)Cc1[nH+]cccc1
Title of publication	Mechanosynthesis of polymeric and binuclear copper complexes via dehydrochlorination and their application in solvent-free C–S bond cross-coupling
Authors of publication	Hao, Xiujia; Li, Xinyu; Li, Haitao; Zhang, Xin; Liu, Xiaozhi; Guo, Fang
Journal of publication	CrystEngComm
Year of publication	2022
a	10.502 ± 0.002 Å
b	10.56 ± 0.003 Å
c	11.248 ± 0.003 Å
α	104.664 ± 0.007°
β	110.573 ± 0.007°
γ	110.692 ± 0.008°
Cell volume	985.9 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.033
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7245179.cif
276820	2022-07-23	cif/ Adding structures of 7245178, 7245179, 7245180 via cif-deposit CGI script.	7245179.cif