Crystallography Open Database

Information card for entry 4316868

Preview

Coordinates	4316868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H51 Cl N2 Si6
Calculated formula	C22 H51 Cl N2 Si6
SMILES	Cl[Si@@]1([Si@@]2(N([Si](C)(C)C)[Si](C)(C)C)[C@]3(C(=C(C)[C@@]1([C@@]23C)C)C)C)N([Si](C)(C)C)[Si](C)(C)C.Cl[Si@]1([Si@]2(N([Si](C)(C)C)[Si](C)(C)C)[C@@]3(C(=C(C)[C@]1([C@]23C)C)C)C)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	One Pot Synthesis of Disilatricycloheptene Analogue and Jutzi's Disilene
Authors of publication	Shabana Khan; Sakya S. Sen; Herbert W. Roesky; Daniel Kratzert; Reent Michel; Dietmar Stalke
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9689 - 9693
a	21.707 ± 0.003 Å
b	9.2762 ± 0.0013 Å
c	16.985 ± 0.003 Å
α	90°
β	110.554 ± 0.003°
γ	90°
Cell volume	3202.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0575
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179248 (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 4/31/68.	4316868.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316868.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316868.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' ) &	4316868.cif
10377	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316868 via cif-deposit CGI script.	4316868.cif