Crystallography Open Database

Information card for entry 7035841

Preview

Coordinates	7035841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Fe I N P2
Calculated formula	C38 H42 Fe I N P2
SMILES	[I-].[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Synthesis and characterisation of halide, separated ion pair, and hydride cyclopentadienyl iron bis(diphenylphosphino)ethane derivatives.
Authors of publication	Patel, Dipti; Wooles, Ashley; Cornish, Andrew D.; Steven, Lindsey; Davies, E. Stephen; Evans, David J.; McMaster, Jonathan; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	31
Pages of publication	14159 - 14177
a	10.5222 ± 0.0011 Å
b	29.425 ± 0.003 Å
c	11.9465 ± 0.0011 Å
α	90°
β	113.942 ± 0.005°
γ	90°
Cell volume	3380.6 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0671
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7035841.cif
153164	2015-08-08	cif/ Updating files of 7035824, 7035825, 7035826, 7035827, 7035828, 7035829, 7035830, 7035831, 7035832, 7035833, 7035834, 7035835, 7035836, 7035837, 7035838, 7035839, 7035840, 7035841, 7035842, 7035843, 7035844, 7035845, 7035846, 7035847, 7035848, 7035849 Original log message: Adding full bibliography for 7035824--7035849.cif.	7035841.cif
152279	2015-07-18	cif/ Adding structures of 7035824, 7035825, 7035826, 7035827, 7035828, 7035829, 7035830, 7035831, 7035832, 7035833, 7035834, 7035835, 7035836, 7035837, 7035838, 7035839, 7035840, 7035841, 7035842, 7035843, 7035844, 7035845, 7035846, 7035847, 7035848, 7035849 via cif-deposit CGI script.	7035841.cif