Crystallography Open Database

Information card for entry 1561776

Preview

Coordinates	1561776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 B Cl2 Cu N4 P2 S
Calculated formula	C35 H32 B Cl2 Cu N4 P2 S
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3c([P]1(c1ccccc1)c1ccccc1)csc3)[n]1n(ccc1)[BH2]n1[n]2ccc1.ClCCl
Title of publication	Mechanochromic properties in a mononuclear Cu(I) complex without cuprophilic interactions.
Authors of publication	Yu, Xiao; Li, Xiaoyue; Cai, Zelun; Sun, Lingzhi; Wang, Chengbo; Rao, Haixia; Wei, Chen; Bian, Zuqiang; Jin, Qionghua; Liu, Zhiwei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	41
Pages of publication	5082 - 5085
a	9.4427 ± 0.0002 Å
b	38.5575 ± 0.0006 Å
c	9.5037 ± 0.0002 Å
α	90°
β	94.951 ± 0.002°
γ	90°
Cell volume	3447.26 ± 0.12 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	8
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	0.0765
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.2125
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
265856 (current)	2021-06-05	cif/ Updating files of 1561776, 1561777 Original log message: Adding full bibliography for 1561776--1561777.cif.	1561776.cif
264174	2021-04-15	cif/ Adding structures of 1561776, 1561777 via cif-deposit CGI script.	1561776.cif