Crystallography Open Database

Information card for entry 4305850

Preview

Coordinates	4305850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 B8 Cl2 Fe N O2 P
Calculated formula	C19 H28 B8 Cl2 Fe N O2 P
SMILES	[P]1([B]2345[BH]678[CH]9%10[BH]%11%126[BH]6%13%10[BH]279[BH]246[BH]4%12%13[Fe]38%11([BH]524)(C#[O])(C#[O])[N](C1)(C)C)(c1ccccc1)c1ccccc1.ClCCl
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	15.2504 ± 0.0017 Å
b	14.8275 ± 0.0017 Å
c	23.127 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5229.6 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.1202
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.7107 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.	4305850.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305850.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305850.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305850.cif