Crystallography Open Database

Information card for entry 7108816

Preview

Coordinates	7108816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150 H162 B12 Ba4 O P12
Calculated formula	C150 H162 B12 Ba4 O P12
SMILES	[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O]([Ba])([Ba])([Ba])[Ba].[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration
Authors of publication	Jens Langer; Villo K. Palfi; Helmar Gorls; Markus Reiher; Matthias Westerhausen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	11
Pages of publication	1121 - 1123
a	24.6465 ± 0.0008 Å
b	24.6465 ± 0.0009 Å
c	35.3753 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	18609.8 ± 1.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1445
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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