Crystallography Open Database

Information card for entry 4079843

Preview

Coordinates	4079843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H47 B Mg O3 P2 S
Calculated formula	C37 H47 B Mg O3 P2 S
SMILES	[Mg]1(C([P]([BH3])(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)S1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	11.0341 ± 0.0003 Å
b	10.756 ± 0.0003 Å
c	14.995 ± 0.0004 Å
α	90°
β	99.226 ± 0.002°
γ	90°
Cell volume	1756.63 ± 0.08 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4079843.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079843.cif
74081	2013-02-21	cif/ Adding structures of 4079837, 4079838, 4079839, 4079840, 4079841, 4079842, 4079843, 4079844 via cif-deposit CGI script.	4079843.cif