Crystallography Open Database

Information card for entry 7050628

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Coordinates	7050628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 F6 Fe N O2 P
Calculated formula	C11 H14 F6 Fe N O2 P
SMILES	[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])CC=[N+](C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	?-Donor olefin substituents alter olefin binding to CpFe(CO)2+Electronic supplementary information available: selected bond lengths and angles in CpFe(CO)2(H2C?CHNMe2)+ and CpFe(CO)2(H2C?CHOEt)+; calculated orbital occupancies and natural charges in the iron-olefin complex and the free olefin. See http://www.rsc.org/suppdata/nj/b3/b305252d/
Authors of publication	Watson, Lori A.; Franzman, Bethany; Bollinger, John C.; Caulton, Kenneth G.
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	12
Pages of publication	1769
a	7.3364 ± 0.0017 Å
b	25.006 ± 0.006 Å
c	8.175 ± 0.0018 Å
α	90°
β	100.73 ± 0.006°
γ	90°
Cell volume	1473.5 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
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	0.04
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.447
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050628.cif
180060	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/06.	7050628.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050628.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050628.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050628.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7050628.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050628.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050628.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050628.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050628.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050628.cif