Crystallography Open Database

Information card for entry 4031740

Preview

Coordinates	4031740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 F6 O2 P2 S
Calculated formula	C30 H30 F6 O2 P2 S
SMILES	S(=O)(=O)(CC(=C(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mechanistic Aspects of the Phosphine-Catalyzed Isomerization of Allenic Sulfones to 2-Arylsulfonyl 1,3-Dienes.
Authors of publication	Hampton, Carissa S.; Harmata, Michael
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12151 - 12158
a	14.9685 ± 0.0003 Å
b	18.6756 ± 0.0003 Å
c	20.5316 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5739.52 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173587 (current)	2016-01-06	cif/ Updating files of 4031740 Original log message: Adding full bibliography for 4031740.cif.	4031740.cif
170281	2015-11-14	cif/ Adding structures of 4031740 via cif-deposit CGI script.	4031740.cif