Crystallography Open Database

Information card for entry 4079841

Preview

Coordinates	4079841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 B Li2 O4 P2 S
Calculated formula	C33 H43 B Li2 O4 P2 S
SMILES	[Li]12([O](CC[O]1C)C)SP(c1ccccc1)(c1ccccc1)=[C]2([Li]1([O](CC[O]1C)C))[P](c6ccccc6)(c6ccccc6)[BH3]
Title of publication	Synthesis of Phosphorus(V)-Stabilized Geminal Dianions. The Cases of Mixed P═X/P→BH3(X = S, O) and P═S/SiMe3Derivatives
Authors of publication	Heuclin, Hadrien; Fustier-Boutignon, Marie; Ho, Samuel Ying-Fu; Goff, Xavier-Frédéric Le; Carenco, Sophie; So, Cheuk-Wai; Mézailles, Nicolas
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	2
Pages of publication	498
a	18.637 ± 0.001 Å
b	10.657 ± 0.001 Å
c	34.465 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6845.2 ± 0.8 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178687 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98.	4079841.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079841.cif
74081	2013-02-21	cif/ Adding structures of 4079837, 4079838, 4079839, 4079840, 4079841, 4079842, 4079843, 4079844 via cif-deposit CGI script.	4079841.cif