Crystallography Open Database

Information card for entry 1508210

Preview

Coordinates	1508210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H62 B4 Fe2 N2 O4 Si4
Calculated formula	C36 H62 B4 Fe2 N2 O4 Si4
SMILES	[Fe]123([Fe]4(C#[O])(C#[O])([B]2(c2c(c(cc(c2C)C)C)C)B1N([Si](C)(C)C)[Si](C)(C)C)B(N([Si](C)(C)C)[Si](C)(C)C)[B]34c1c(c(cc(c1C)C)C)C)(C#[O])C#[O]
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	27.394 ± 0.004 Å
b	9.3733 ± 0.0013 Å
c	21.725 ± 0.003 Å
α	90°
β	126.076 ± 0.004°
γ	90°
Cell volume	4508.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1508210.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508210.cif
62756	2012-07-09	cif/ Adding structures of 1508210 via cif-deposit CGI script.	1508210.cif