Crystallography Open Database

Information card for entry 4319136

4319135 << 4319136 >> 4319137

Preview

Coordinates	4319136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 B9 N2
Calculated formula	C16 H31 B9 N2
SMILES	[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%102[CH]91[CH]68[BH]735[H]4.c1([NH+](C)C)cccc2cccc(c12)N(C)(C)
Title of publication	The Molecular Structure of (PSH^+^)(nido-7,8-C~2~B~9~H~12~^-^) Determined by Neutron Diffraction (PS = Proton Sponge, 1,8-Bis(dimethylamino)naphthalene)
Authors of publication	Mark A. Fox; Andrés E. Goeta; Judith A. K. Howard; Andrew K. Hughes; Andrew L. Johnson; Dave A. Keen; Ken Wade; Chick C. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	173 - 175
a	8.129 ± 0.001 Å
b	11.251 ± 0.002 Å
c	12.392 ± 0.002 Å
α	68.524 ± 0.005°
β	86.359 ± 0.007°
γ	79.712 ± 0.008°
Cell volume	1037.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179271 (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 4/31/91.	4319136.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 {}'	4319136.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319136.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319136.cif
15868	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319136 via cif-deposit CGI script.	4319136.cif