Crystallography Open Database

Information card for entry 2312668

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Structure parameters

Chemical name	(<i>tert</i>-Butoxido)chloridopentakis(tetrahydrofuran)lanthanide(III) tetraphenylborate tetrahydrofuran disolvate
Formula	C56 H85 B Ce Cl O8
Calculated formula	C56 H85 B Ce Cl O8
SMILES	[Ce](Cl)(OC(C)(C)C)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Structural comparison of [Ce(O<sup>t</sup>Bu)Cl(THF)<sub>5</sub>](BPh<sub>4</sub>) to smaller rare earth analogues.
Authors of publication	Thomas, Jarrod R.; Sarma, Kavisha A.; Giansiracusa, Marcus J.; Sulway, Scott A.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 11
Pages of publication	761 - 765
a	13.6042 ± 0.0013 Å
b	12.5699 ± 0.0011 Å
c	32.334 ± 0.003 Å
α	90°
β	90.041 ± 0.004°
γ	90°
Cell volume	5529.2 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
296767 (current)	2024-12-07	cif/ Updating files of 2312668, 2312669 Original log message: Adding full bibliography for 2312668--2312669.cif.	2312668.cif 2312668.hkl
295659	2024-10-29	cif/ hkl/ Adding structures of 2312668, 2312669 via cif-deposit CGI script.	2312668.cif 2312668.hkl