Crystallography Open Database

Information card for entry 4343163

Preview

Coordinates	4343163.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-Triphenylphosphonio-7,8-dicarba-nido-undecaborane
Formula	C20 H26 B9 P
Calculated formula	C20 H26 B9 P
SMILES	[BH]1234[BH]567[BH]891[BH]1%102[B]2%113([BH]345[BH]45%11[BH]%102([CH]91[CH]68[BH]735)[H]4)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Novel Synthetic Approach to Charge-Compensated Phosphonio-nido-Carboranes. Synthesis and Structural Characterization of Neutral Mono and Bis(Phosphonio) nido-ortho-Carboranes.
Authors of publication	Kabytaev, Kuanysh Z.; Safronov, Alexander V.; Sevryugina, Yulia V.; Barnes, Charles L.; Jalisatgi, Satish S.; Hawthorne, M. Frederick
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	4143 - 4150
a	9.7892 ± 0.0003 Å
b	9.9725 ± 0.0002 Å
c	12.157 ± 0.0003 Å
α	71.255 ± 0.001°
β	87.318 ± 0.001°
γ	74.627 ± 0.001°
Cell volume	1082.68 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
137920 (current)	2015-06-04	cif/ Adding structures of 4343163 via cif-deposit CGI script.	4343163.cif