Crystallography Open Database

Information card for entry 4082956

Preview

Coordinates	4082956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Fe O P S
Calculated formula	C22 H19 Fe O P S
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OP(c1ccccc1)(c1ccccc1)=S
Title of publication	Anionic Phospho-Fries Rearrangement at Ferrocene: One-Pot Approach to P,O-Substituted Ferrocenes
Authors of publication	Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	8
Pages of publication	2099
a	10.6166 ± 0.0006 Å
b	30.554 ± 0.0017 Å
c	11.5573 ± 0.0007 Å
α	90°
β	97.308 ± 0.006°
γ	90°
Cell volume	3718.5 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
178718 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29.	4082956.cif
112799	2014-05-04	cif/ Updating files of 4082955, 4082956, 4082957 Original log message: Adding full bibliography for 4082955--4082957.cif.	4082956.cif
109179	2014-04-09	cif/ Adding structures of 4082955, 4082956, 4082957 via cif-deposit CGI script.	4082956.cif