Crystallography Open Database

Information card for entry 4116421

Preview

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

Version history

Revision	Date	Message	Files
178935 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116421.cif
171653	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4.	4116421.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116421.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116421.cif
71039	2013-01-16	cif/ Adding structures of 4116421 via cif-deposit CGI script.	4116421.cif