Crystallography Open Database

Information card for entry 4116421

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Coordinates	4116421.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dipyridiniomethane dodecamethyl-closo-decaborate(2-) acetonitrile
Formula	C25 H51 B12 N3
Calculated formula	C25 H48 B12 N3
SMILES	[n+]1(ccccc1)C[n+]1ccccc1.[B]1234(C)[B]567(C)[B]891(C)[B]1%102(C)[B]2%113(C)[B]345(C)[B]45%11([B]%11%102([B]291([B]168(C)[B]734(C)[B]5%1121C)C)C)C.N#CC
Title of publication	An Icosahedral Array of Methyl Groups Supported by an Aromatic Borane Scaffold: The [closo-B12(CH3)12]2- Ion
Authors of publication	Toralf Peymann; Carolyn B. Knobler; M. Frederick Hawthorne
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	5601 - 5602
a	9.715 ± 0.007 Å
b	15.052 ± 0.01 Å
c	22.819 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	3337 ± 4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for all reflections	0.2316
Weighted residual factors for significantly intense reflections	0.1846
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for significantly intense reflections	1.128
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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