Crystallography Open Database

Information card for entry 7048330

Preview

Coordinates	7048330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	((4-(1'H-[1, 3?-bipyrazol]-1'-yl)phenyl)(phenyl)methanone) ((oxybis(2,1-phenylene))bis(diphenylphosphane)) copper(I) tetrafluoro?borate
Formula	C55 H42 B Cu F4 N4 O2 P2
Calculated formula	C55 H42 B Cu F4 N4 O2 P2
Title of publication	A rationally designed vapoluminescent compound with adsorptive channels and responsive luminophores for volatile organic compounds (VOCs).
Authors of publication	Yang, Mingxue; Li, Xiao-Ning; Jia, Ji-Hui; Chen, Xu-Lin; Lu, Can-Zhong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	4
Pages of publication	1179 - 1183
a	27.2797 ± 0.0002 Å
b	30.1904 ± 0.0003 Å
c	11.6508 ± 0.0001 Å
α	90°
β	91.352 ± 0.001°
γ	90°
Cell volume	9592.75 ± 0.14 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0672
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224076 (current)	2019-11-07	cif/ Updating files of 7048330, 7048331, 7048332, 7048333 Original log message: Adding full bibliography for 7048330--7048333.cif.	7048330.cif
212512	2018-12-11	cif/ Adding structures of 7048330, 7048331, 7048332, 7048333 via cif-deposit CGI script.	7048330.cif