Crystallography Open Database

Information card for entry 4322365

Preview

Coordinates	4322365.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lfnn
Chemical name	trans-B~20~H~16~(NH~3~)~2~
Formula	C6 H34 B20 N2 O2
Calculated formula	C6 H34 B20 N2 O2
SMILES	[B]1234([BH]567[BH]891[BH]1%105[BH]59[BH]928[BH]284[BH]436[B]3712([BH]126[B]7%11%12([BH]%13%141[B]1%15432[BH]267[BH]34%15[BH]6%141[BH]1%11%13[BH]%1223[BH]461)[NH3])[BH]%10598)[NH3].C(=O)(C)C.C(=O)(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	6.976 ± 0.003 Å
b	8.648 ± 0.004 Å
c	10.6 ± 0.004 Å
α	75.872 ± 0.01°
β	85.301 ± 0.01°
γ	77.729 ± 0.01°
Cell volume	605.7 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1829
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections	0.2063
Weighted residual factors for significantly intense reflections	0.1464
Goodness-of-fit parameter for all reflections	1.005
Goodness-of-fit parameter for significantly intense reflections	1.15
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
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.	4322365.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.	4322365.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322365.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322365.cif
20636	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322365 via cif-deposit CGI script.	4322365.cif