Crystallography Open Database

Information card for entry 4111368

Preview

Coordinates	4111368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 Fe P2
Calculated formula	C18 H28 Fe P2
SMILES	[Fe]123456([P](CC[P]1(C)C)(C)C)[c]1([cH]5[cH]4[cH]3[cH]21)CCC1=CC=CC61
Title of publication	Strain-Controlled, Photochemically, or Thermally Promoted Haptotropic Shifts of Cyclopentadienyl Ligands in Group 8 Metallocenophanes
Authors of publication	David E. Herbert; Makoto Tanabe; Sara C. Bourke; Alan J. Lough; Ian Manners
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4166 - 4176
a	7.9539 ± 0.0004 Å
b	13.9194 ± 0.0009 Å
c	16.1807 ± 0.0008 Å
α	90°
β	102.218 ± 0.004°
γ	90°
Cell volume	1750.85 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178884 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111368.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111368.cif
60896	2012-06-19	cif/ Adding structures of 4111368 via cif-deposit CGI script.	4111368.cif