Crystallography Open Database

Information card for entry 1556473

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Coordinates	1556473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 B2 Ce N14 O2
Calculated formula	C48 H68 B2 Ce N14 O2
SMILES	[BH]12n3c(cc(C)[n]3[Ce]345([n]6c(cc(C)n16)C)([n]1n2c(cc1C)C)([n]1n(c(C)cc1C)[BH](n1c(C)cc(C)[n]41)n1c(cc(C)[n]51)C)[n]1c(c2cccc[n]32)cccc1)C.O1CCCC1.C1CCCO1
Title of publication	Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing a Redox Non-Innocent 2,2'-Bipyridine Ligand
Authors of publication	Ortu, F.; Zhu, H.; Boulon, M.-E.; Mills, D.P.
Journal of publication	Inorganics
Year of publication	2015
Journal volume	3
Pages of publication	534 - 553
a	14.2034 ± 0.0004 Å
b	20.625 ± 0.0007 Å
c	17.1106 ± 0.0006 Å
α	90°
β	95.066 ± 0.003°
γ	90°
Cell volume	4992.9 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0746
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244958 (current)	2019-12-09	cif/ Adding structures of 1556472, 1556473, 1556474, 1556475 via cif-deposit CGI script.	1556473.cif