Crystallography Open Database

Information card for entry 4102155

Preview

Coordinates	4102155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H7 B11 Cl12
Calculated formula	C3 H7 B11 Cl12
SMILES	[B]1234([B]567([B]89%10([B]%11%12%13([B]%1458(Cl)[B]537([B]374([B]482([CH]169[B]%10%114([B]%1238([B]%13%1457Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C[Cl+]C
Title of publication	Dialkyl Chloronium Ions
Authors of publication	Evgenii S. Stoyanov; Irina V. Stoyanova; Fook S. Tham; Christopher A. Reed
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4062 - 4063
a	10.2876 ± 0.0003 Å
b	13.1974 ± 0.0004 Å
c	15.9965 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2171.84 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178767 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/21.	4102155.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 {}'	4102155.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102155.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102155.cif
25006	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102155 via cif-deposit CGI script.	4102155.cif