Crystallography Open Database

Information card for entry 1556474

Preview

Coordinates	1556474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H90 B4 Ce2 N20 O4
Calculated formula	C50 H74 B4 Ce2 N20 O2
SMILES	[BH]12n3c(cc(C)[n]3[Ce]345([n]6c(cc(n16)C)C)([n]1n2c(cc1C)C)[O]1[BH]2n6[n](c(cc6C)C)[Ce]671([n]1c(cc(C)n21)C)([n]1c(cc(C)n1[BH](n1c(cc([n]71)C)C)n1[n]6c(cc1C)C)C)[O]5[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)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	10.0579 ± 0.0004 Å
b	13.3606 ± 0.0006 Å
c	13.6905 ± 0.0007 Å
α	87.438 ± 0.004°
β	73.681 ± 0.004°
γ	71.869 ± 0.004°
Cell volume	1676.1 ± 0.14 Å³
Cell temperature	100.01 ± 0.12 K
Ambient diffraction temperature	100.01 ± 0.12 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1556474.cif