Crystallography Open Database

Information card for entry 4345078

Preview

Coordinates	4345078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H75 B2 Fe
Calculated formula	C57 H75 B2 Fe
Title of publication	Planar-Chiral 1,1'-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene.
Authors of publication	Lerayer, Emmanuel; Renaut, Patrice; Brandès, Stéphane; Cattey, Hélène; Fleurat-Lessard, Paul; Bouhadir, Ghenwa; Bourissou, Didier; Hierso, Jean-Cyrille
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1966 - 1973
a	10.0641 ± 0.0002 Å
b	13.7226 ± 0.0003 Å
c	18.015 ± 0.0004 Å
α	88.893 ± 0.001°
β	87.091 ± 0.001°
γ	77.896 ± 0.001°
Cell volume	2429.43 ± 0.09 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
193413 (current)	2017-03-04	cif/ Updating files of 4345078, 4345079 Original log message: Adding full bibliography for 4345078--4345079.cif.	4345078.cif
191169	2017-02-01	cif/ Adding structures of 4345078, 4345079 via cif-deposit CGI script.	4345078.cif