Crystallography Open Database

Information card for entry 4070606

Preview

Coordinates	4070606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 B7 Fe O3 P
Calculated formula	C13 H26 B7 Fe O3 P
SMILES	[C]1234OC=C([B]5673[BH]382[Fe]291([BH]145[BH]457[BH]768[BH]632[BH]914[CH]576)([P](CC)(CC)CC)(C#[O])C#[O])C
Title of publication	A 10-Vertex Iron−Dicarbollide System Formed by Insertion of {Fe(CO)4} into 8-Vertex [closo-1-CB7H8]−: Synthesis and Reactivity Studies
Authors of publication	Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	5
Pages of publication	908
a	13.1331 ± 0.0007 Å
b	15.1294 ± 0.0008 Å
c	19.8109 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3936.3 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178595 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/06.	4070606.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070606.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070606.cif
42588	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070604, 4070605, 4070606, 4070607, 4070608, 4070609 via cif-deposit CGI script.	4070606.cif