Crystallography Open Database

Information card for entry 4315646

Preview

Coordinates	4315646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H46 B12 Cl12 O2 Si2
Calculated formula	C18 H46 B12 Cl12 O2 Si2
SMILES	[B]1234([B]567([B]891(Cl)[B]1%105([B]5%11%12([B]%1381([B]185([B]52([B]236([B]%1115([B]7%10%122Cl)Cl)Cl)([B]49%138Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C(C)(C)[Si](C(C)C)(C(C)C)[OH2].C(C)(C)[Si](C(C)C)(C(C)C)[OH2]
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	28.983 ± 0.006 Å
b	8.9518 ± 0.0018 Å
c	18.828 ± 0.004 Å
α	90°
β	120.94 ± 0.03°
γ	90°
Cell volume	4190 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4315646.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315646.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315646.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' ) &	4315646.cif
8802	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315646 via cif-deposit CGI script.	4315646.cif