Crystallography Open Database

Information card for entry 4315644

Preview

Coordinates	4315644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 B12 Cl12 Si2
Calculated formula	C12 H30 B12 Cl12 Si2
SMILES	[B]1234([Cl][Si](CC)(CC)CC)[B]567([B]89%10([B]%11%12%13([B]%14%15%16([B]%171([B]125([B]69%12([B]%13%16%171Cl)Cl)Cl)([B]13%15([B]8%11%14([B]47%101Cl)Cl)Cl)Cl)Cl)[Cl][Si](CC)(CC)CC)Cl)Cl
Title of publication	Synthesis, Characterization, and Crystal Structures of Silylium Compounds of the Weakly Coordinating Dianion [B12Cl12]2-
Authors of publication	Mathias Kessler; Carsten Knapp; Vanessa Sagawe; Harald Scherer; Rabiya Uzun
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5223 - 5230
a	9.201 ± 0.0018 Å
b	19.533 ± 0.004 Å
c	12.866 ± 0.004 Å
α	90°
β	132.023 ± 0.018°
γ	90°
Cell volume	1717.8 ± 0.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0542
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179236 (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 4/31/56.	4315644.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315644.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315644.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315644.cif
8800	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315644 via cif-deposit CGI script.	4315644.cif