Crystallography Open Database

Information card for entry 4111374

Preview

Coordinates	4111374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H65 B Fe O0.5 P3
Calculated formula	C47 H65 B Fe O0.5 P3
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	38.9359 ± 0.0006 Å
b	24.277 ± 0.0006 Å
c	20.2369 ± 0.0005 Å
α	90°
β	112.917 ± 0.0013°
γ	90°
Cell volume	17619 ± 0.7 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111374.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111374.cif
60907	2012-06-19	cif/ Adding structures of 4111374 via cif-deposit CGI script.	4111374.cif