Crystallography Open Database

Information card for entry 7711598

Preview

Coordinates	7711598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 Br2 Cu4 N6
Calculated formula	C54 H68 Br2 Cu4 N6
SMILES	[Br]12[Cu]3456[Cu]789%10[Br]%11[Cu]%12137([Cu]1248%11[c]2%10n(c3c(c2C=[N]5c2c(C(C)C)cccc2C(C)C)cccc3)CC[N]21CCCC2)[N]1(CCn2c3c(c(C=[N]9c4c(cccc4C(C)C)C(C)C)[c]6%122)cccc3)CCCC1
Title of publication	Halide-Bridged Tetranuclear Organocopper(I) Clusters Supported by the Indolyl-based NCN Pincer Ligands and Their Catalytic Activities towards Hydrophosphination of Alkenes
Authors of publication	Yuan, Qingbing; Huang, Zeming; Wu, weikang; Hong, Dongjing; Zhu, Shan; Wei, Jieding; Zhou, Shuangliu; Wang, Shaowu
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.8172 ± 0.0007 Å
b	20.874 ± 0.0011 Å
c	23.2383 ± 0.0012 Å
α	90°
β	104.313 ± 0.001°
γ	90°
Cell volume	6024.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
278842 (current)	2022-10-28	cif/ Adding structures of 7711594, 7711595, 7711596, 7711597, 7711598, 7711599 via cif-deposit CGI script.	7711598.cif