Crystallography Open Database

Information card for entry 7709359

Preview

Coordinates	7709359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H44 B2 Ce F3 N12 O3 S
Calculated formula	C31 H44 B2 Ce F3 N12 O3 S
SMILES	[Ce]1234(OS(=O)(=O)C(F)(F)F)([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)[n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C
Title of publication	Deep-blue emitting cerium(III) complexes with tris(pyrazolyl)borate and triflate ligands.
Authors of publication	Yan, Wenchao; Cai, Zelun; Qi, Hao; Guo, Ruoyao; Liu, Zhiwei; Bian, Zuqiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	8
Pages of publication	3234 - 3240
a	13.9849 ± 0.0002 Å
b	16.0016 ± 0.0003 Å
c	34.7914 ± 0.0006 Å
α	90°
β	93.747 ± 0.002°
γ	90°
Cell volume	7769 ± 0.2 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 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	0.0723
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
273371 (current)	2022-03-05	cif/ Updating files of 7709358, 7709359 Original log message: Adding full bibliography for 7709358--7709359.cif.	7709359.cif
272230	2022-01-26	cif/ Adding structures of 7709358, 7709359 via cif-deposit CGI script.	7709359.cif