Crystallography Open Database

Information card for entry 1504360

Preview

Coordinates	1504360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Fe O
Calculated formula	C11 H10 Fe O
SMILES	[Fe]12345678([cH]9[cH]2[cH]3[cH]1[cH]79)[c]1([cH]4[cH]5[cH]8[cH]61)C=O
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	7.639 ± 0.006 Å
b	10.518 ± 0.008 Å
c	11.3 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	907.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1504360.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504360.cif
41984	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504360 via cif-deposit CGI script.	1504360.cif