Crystallography Open Database

Information card for entry 7245180

Preview

Coordinates	7245180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 Cl12 Cu3 N8
Calculated formula	C38 H38 Cl12 Cu3 N8
SMILES	[Cu](Cl)(Cl)([Cl-])[Cl-].[Cu](Cl)(Cl)([Cl-])[Cl-].[Cu](Cl)(Cl)([Cl-])[Cl-].n1(c[n+](c2c1cccc2)Cc1[nH+]cccc1)Cc1[nH+]cccc1.n1(c[n+](c2c1cccc2)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	7.8177 ± 0.0004 Å
b	25.0982 ± 0.0014 Å
c	12.3248 ± 0.0007 Å
α	90°
β	96.956 ± 0.002°
γ	90°
Cell volume	2400.5 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
276820 (current)	2022-07-23	cif/ Adding structures of 7245178, 7245179, 7245180 via cif-deposit CGI script.	7245180.cif