Crystallography Open Database

Information card for entry 1504361

Preview

Coordinates	1504361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Fe
Calculated formula	C12 H14 Fe
SMILES	[Fe]12345678([cH]9[cH]1[c]2([cH]4[cH]59)C)[c]1([cH]6[cH]7[cH]8[cH]31)C
Title of publication	Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)].
Authors of publication	Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	13
Pages of publication	2977 - 2987
a	10.954 ± 0.004 Å
b	7.526 ± 0.003 Å
c	12.334 ± 0.006 Å
α	90°
β	102.81 ± 0.02°
γ	90°
Cell volume	991.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504361.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504361.cif
41985	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504361 via cif-deposit CGI script.	1504361.cif