Crystallography Open Database

Information card for entry 1513672

Preview

Coordinates	1513672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Si
Calculated formula	C33 H36 Si
SMILES	[Si](C(C)C)(C1C2=C(c3c4ccccc4ccc3C2)c2c3ccccc3ccc12)(C(C)C)C(C)C
Title of publication	Pentalenes with novel topologies: exploiting the cascade carbopalladation reaction between alkynes and gem-dibromoolefins
Authors of publication	London, Gábor; von Wantoch Rekowski, Margarete; Dumele, Oliver; Schweizer, W. Bernd; Gisselbrecht, Jean-Paul; Boudon, Corinne; Diederich, François
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	965
a	8.8447 ± 0.0004 Å
b	18.3363 ± 0.0009 Å
c	17.4324 ± 0.0006 Å
α	90°
β	114.902 ± 0.002°
γ	90°
Cell volume	2564.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
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	0.059
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513672.cif
105104	2014-03-11	cif/ Adding structures of 1513668, 1513669, 1513670, 1513671, 1513672 via cif-deposit CGI script.	1513672.cif