Crystallography Open Database

Information card for entry 1513671

Preview

Coordinates	1513671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36.5 O3.25 Si
Calculated formula	C33 H34 O2 Si
SMILES	[Si](C(C)C)(C1=CC(=O)c2ccc3ccccc3c2C(=O)c2c1ccc1ccccc21)(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	38.218 ± 0.008 Å
b	19.296 ± 0.004 Å
c	8.514 ± 0.0018 Å
α	90°
β	90.665 ± 0.004°
γ	90°
Cell volume	6278 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0832
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513671.cif
105104	2014-03-11	cif/ Adding structures of 1513668, 1513669, 1513670, 1513671, 1513672 via cif-deposit CGI script.	1513671.cif