Crystallography Open Database

Information card for entry 4317063

Preview

Coordinates	4317063.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(1,12-Dicarba-closo-dodecaboran-2-yl)benzamide
Formula	C9 H17 B10 N O
Calculated formula	C9 H17 B10 N O
SMILES	[CH]1234[B]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[CH]5%1121)NC(=O)c1ccccc1
Title of publication	Novel Approach to Aminocarboranes by Mild Amidation of Selected Iodo-carboranes
Authors of publication	Yulia Sevryugina; Richard L. Julius; M. Frederick Hawthorne
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10627 - 10634
a	9.2913 ± 0.0011 Å
b	16.765 ± 0.002 Å
c	18.581 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2894.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179250 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/70.	4317063.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4317063.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317063.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317063.cif
10575	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317063 via cif-deposit CGI script.	4317063.cif