Crystallography Open Database

Information card for entry 1508209

Preview

Coordinates	1508209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 B2 Fe N O3 Si2
Calculated formula	C19 H31 B2 Fe N O3 Si2
SMILES	[Fe]1(C#[O])(C#[O])(C#[O])B(B1N([Si](C)(C)C)[Si](C)(C)C)c1c(c(cc(c1C)C)C)C
Title of publication	Controlled homocatenation of boron on a transition metal.
Authors of publication	Braunschweig, Holger; Ye, Qing; Vargas, Alfredo; Dewhurst, Rian D.; Radacki, Krzysztof; Damme, Alexander
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	7
Pages of publication	563 - 567
a	8.7118 ± 0.0003 Å
b	9.6694 ± 0.0003 Å
c	16.1522 ± 0.0006 Å
α	91.546 ± 0.002°
β	96.857 ± 0.002°
γ	116.772 ± 0.001°
Cell volume	1201.07 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508209.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508209.cif
62755	2012-07-09	cif/ Adding structures of 1508209 via cif-deposit CGI script.	1508209.cif