Crystallography Open Database

Information card for entry 4082957

Preview

Coordinates	4082957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 P S
Calculated formula	C16 H19 P S
SMILES	CC(CC)P(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	9.1715 ± 0.0007 Å
b	11.9513 ± 0.0008 Å
c	13.864 ± 0.001 Å
α	86.089 ± 0.006°
β	88.87 ± 0.006°
γ	76.849 ± 0.006°
Cell volume	1476.34 ± 0.19 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2484
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4082957.cif
112799	2014-05-04	cif/ Updating files of 4082955, 4082956, 4082957 Original log message: Adding full bibliography for 4082955--4082957.cif.	4082957.cif
109179	2014-04-09	cif/ Adding structures of 4082955, 4082956, 4082957 via cif-deposit CGI script.	4082957.cif