Crystallography Open Database

Information card for entry 4322364

Preview

Coordinates	4322364.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lfnh3
Chemical name	(Me~4~N)~2~ [a^2^-B~20~H~16~(NH~3~)~2~]
Formula	C8 H46 B20 N4
Calculated formula	C8 H46 B20 N4
SMILES	[NH3][B]1234[B]56([BH]781[BH]195[BH]526[BH]269[BH]981[BH]137[BH]452[BH]691)[B]123[B]456([NH3])[BH]781[BH]192[BH]234[BH]349[BH]981[BH]157[BH]623[BH]491.[N+](C)(C)(C)C.[N+](C)(C)(C)C
Title of publication	The Synthesis of [Me~4~N]~2~[a^2^-B~20~H~16~(NH~3~)~2~] and trans-B~20~H~16~(NH~3~)~2~ from [Me~3~NH][cis-B~20~H~17~NH~3~] and Their Structural Characterization.
Authors of publication	Fangbiao Li; Kenneth Shelly; Carolyn B. Knobler; M. Frederick Hawthorne
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4926 - 4927
a	13.544 ± 0.009 Å
b	14.936 ± 0.01 Å
c	13.592 ± 0.009 Å
α	90°
β	102.75 ± 0.02°
γ	90°
Cell volume	2682 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1766
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for all reflections	0.248
Weighted residual factors for significantly intense reflections	0.1937
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.211
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
179326 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/23.	4322364.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.	4322364.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322364.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322364.cif
20635	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322364 via cif-deposit CGI script.	4322364.cif