Crystallography Open Database

Information card for entry 2312472

Preview

Coordinates	2312472.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{hydrotris[3-(furan-2-yl)pyrazol-1-yl]borato}cerium(III) tetraphenylborate dichloromethane disolvate
Formula	C68 H56 B3 Ce Cl4 N12 O6
Calculated formula	C68 H56 B3 Ce Cl4 N12 O6
Title of publication	Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.
Authors of publication	Thomas, Jarrod R.; Sulway, Scott A.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	5
a	11.2742 ± 0.0005 Å
b	27.1355 ± 0.0013 Å
c	21.3644 ± 0.001 Å
α	90°
β	90.166 ± 0.002°
γ	90°
Cell volume	6536 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0364
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
291251 (current)	2024-04-17	cif/ Adding structures of 2312472, 2312473, 2312474 via cif-deposit CGI script.	2312472.cif