Crystallography Open Database

Information card for entry 4305849

Preview

Coordinates	4305849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 B8 Cl2 Fe O2 P2
Calculated formula	C29 H32 B8 Cl2 Fe O2 P2
SMILES	ClCCl.[P]1(C[P]([Fe]2345([BH]678[CH]9%10[BH]%1126[BH]269[BH]97%10[BH]7%106[BH]13%112[BH]5%10[BH]4897)(C#[O])C#[O])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Formation of Intramolecular Rings in Ferramonocarbollide Complexes
Authors of publication	Andreas Franken; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8788 - 8797
a	14.9044 ± 0.0007 Å
b	21.1435 ± 0.0009 Å
c	21.6197 ± 0.001 Å
α	90°
β	103.225 ± 0.002°
γ	90°
Cell volume	6632.4 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
179096 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/58.	4305849.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305849.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305849.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305849.cif