Crystallography Open Database

Information card for entry 7051660

Preview

Coordinates	7051660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 Fe O P2
Calculated formula	C15 H20 Fe O P2
SMILES	[Fe]12345678([p]9[cH]4[c]3([c]2([c]19C(=O)CC)C)C)[p]1[cH]5[c]6([c]7([cH]81)C)C
Title of publication	Unusual diastereoselective reduction of 2-propionyl-3,3′,4,4′-tetramethyl-1,1′-diphosphaferrocene to the corresponding alcohol by BH3·Me2S. X-Ray diffraction and DFT study
Authors of publication	Mucha, Bartosz; Kłys, Arkadiusz; Zakrzewski, Janusz; Makal, Anna; Woźniak, Krzysztof
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	4
Pages of publication	807
a	7.2605 ± 0.0001 Å
b	22.7352 ± 0.0005 Å
c	9.2648 ± 0.0002 Å
α	90°
β	99.396 ± 0.001°
γ	90°
Cell volume	1508.81 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0515
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180070 (current)	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 7/05/16.	7051660.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051660.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051660.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051660.cif