Crystallography Open Database

Information card for entry 1506956

Preview

Coordinates	1506956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H28 F12 P2
Calculated formula	C48 H28 F12 P2
SMILES	P(c1ccc2ccccc2c1c1c(P(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)ccc2ccccc12)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Title of publication	Stereospecific deoxygenation of phosphine oxides with retention of configuration using triphenylphosphine or triethyl phosphite as an oxygen acceptor.
Authors of publication	Wu, Hai-Chen; Yu, Jin-Quan; Spencer, Jonathan B.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	25
Pages of publication	4675 - 4678
a	28.4224 ± 0.0006 Å
b	8.0575 ± 0.0002 Å
c	18.7865 ± 0.0006 Å
α	90°
β	110.05 ± 0.001°
γ	90°
Cell volume	4041.61 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506956.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506956.cif
51574	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506956 via cif-deposit CGI script.	1506956.cif