Crystallography Open Database

Information card for entry 4072764

Preview

Coordinates	4072764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H35 Fe N P2
Calculated formula	C41 H35 Fe N P2
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C1=C([C@H]1C#N)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Deprotonation of Iron Vinylidene Complexes Containing a dppe Ligand
Authors of publication	Yen, Yung-Sheng; Lin, Ying-Chih; Liu, Yi-Hung; Wang, Yu
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	5
Pages of publication	1250
a	9.5019 ± 0.0002 Å
b	10.3879 ± 0.0004 Å
c	10.5069 ± 0.0003 Å
α	112.468 ± 0.0016°
β	112.49 ± 0.002°
γ	98.281 ± 0.0019°
Cell volume	832.75 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178616 (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 4/07/27.	4072764.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072764.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072764.cif
45986	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072764 via cif-deposit CGI script.	4072764.cif