Crystallography Open Database

Information card for entry 7713295

Preview

Coordinates	7713295.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Triscarborane_26dimethylphenylsiocyanide adduct
Formula	C15 H42 B31 N
Calculated formula	C15 H42 B31 N
SMILES	[B]([C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%1458[BH]58%13[BH]%13%15%11[BH]%119%12[BH]37%10[CH]4%15%11[BH]15%13[BH]26%148)([C]1234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%149[BH]9%155[BH]51([BH]289[BH]36%10%14)[BH]%11%13%15[CH]47%125)([C]1234[BH]567[BH]89%10[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]627[BH]273[BH]18([BH]%12962)[CH]4%1157)C#[N]c1c(cccc1C)C
Title of publication	Examining the reactivity of tris(<i>ortho</i>-carboranyl)borane with Lewis bases and application in frustrated Lewis pair Si-H bond cleavage.
Authors of publication	Vashisth, Kanika; Dutta, Sanjay; Akram, Manjur O.; Martin, Caleb D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	11.0762 ± 0.0005 Å
b	12.7163 ± 0.0005 Å
c	12.9783 ± 0.0005 Å
α	87.269 ± 0.002°
β	66.922 ± 0.002°
γ	78.596 ± 0.002°
Cell volume	1647.58 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0468
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
284624 (current)	2023-06-29	cif/ Adding structures of 7713292, 7713293, 7713294, 7713295 via cif-deposit CGI script.	7713295.cif