Crystallography Open Database

Information card for entry 4084613

Preview

Coordinates	4084613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Fe O2 P
Calculated formula	C23 H21 Fe O2 P
SMILES	[c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)P(=O)(c1ccccc1)c1ccccc1
Title of publication	Planar Chirality from the Chiral Pool: Diastereoselective Anionic Phospho-Fries Rearrangements at Ferrocene
Authors of publication	Korb, Marcus; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6643
a	8.3581 ± 0.0004 Å
b	8.5846 ± 0.0004 Å
c	27.2615 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1956.04 ± 0.16 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178735 (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 4/08/46.	4084613.cif
131437	2015-02-07	cif/ Updating files of 4084604, 4084605, 4084606, 4084607, 4084608, 4084609, 4084610, 4084611, 4084612, 4084613 Original log message: Adding full bibliography for 4084604--4084613.cif.	4084613.cif
126102	2014-10-31	cif/ Adding structures of 4084604, 4084605, 4084606, 4084607, 4084608, 4084609, 4084610, 4084611, 4084612, 4084613 via cif-deposit CGI script.	4084613.cif