Crystallography Open Database

Information card for entry 7118167

Preview

Coordinates	7118167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H57 B Fe N4 O2 Si2
Calculated formula	C34 H57 B Fe N4 O2 Si2
SMILES	[Fe]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])C#[O].[Si](C1[B](C=1[Si](C)(C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C)(C)(C)C
Title of publication	Carbene-induced synthesis of the first borironium cations using the [(eta^5^-C5Me5)Fe(CO)2]^-^ anion as an unlikely leaving group
Authors of publication	Holger Braunschweig; Rian D. Dewhurst; Katharina Ferkinghoff
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	183
a	10.5605 ± 0.0006 Å
b	17.2867 ± 0.001 Å
c	20.8645 ± 0.0012 Å
α	90°
β	99.455 ± 0.002°
γ	90°
Cell volume	3757.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0322
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
171605 (current)	2015-12-18	cif/ Adding structures of 7118166, 7118167 via cif-deposit CGI script.	7118167.cif