Crystallography Open Database

Information card for entry 4111375

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Structure parameters

Formula	C17 H18 Fe
Calculated formula	C17 H18 Fe
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	10.6044 ± 0.0008 Å
b	7.4583 ± 0.0005 Å
c	16.4746 ± 0.0014 Å
α	90°
β	95.097 ± 0.004°
γ	90°
Cell volume	1297.84 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.1501
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111375.cif
178884	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.	4111375.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111375.cif
60908	2012-06-19	cif/ Adding structures of 4111375 via cif-deposit CGI script.	4111375.cif