Crystallography Open Database

Information card for entry 1556472

Preview

Coordinates	1556472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H59 B2 Ce N14
Calculated formula	C42 H59 B2 Ce N14
SMILES	[Ce]12345([n]6n(c(cc6C)C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)([n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)n1[n]5c(cc1C)C.c1(ccccc1)C
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	11.1262 ± 0.0009 Å
b	14.692 ± 0.0014 Å
c	14.7874 ± 0.0014 Å
α	70.037 ± 0.009°
β	85.302 ± 0.008°
γ	81.302 ± 0.007°
Cell volume	2244.7 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
244958 (current)	2019-12-09	cif/ Adding structures of 1556472, 1556473, 1556474, 1556475 via cif-deposit CGI script.	1556472.cif