Crystallography Open Database

Information card for entry 1513668

Preview

Coordinates	1513668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 N4 Si
Calculated formula	C39 H36 N4 Si
SMILES	[Si](C1=C2[C@@H]3C(C([C@]2(c2c3ccc3ccccc23)C2=C1CCc1ccccc21)(C#N)C#N)(C#N)C#N)(C(C)C)(C(C)C)C(C)C.[Si](C1=C2[C@H]3C(C([C@@]2(c2c3ccc3ccccc23)C2=C1CCc1ccccc21)(C#N)C#N)(C#N)C#N)(C(C)C)(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	8.265 ± 0.002 Å
b	11.375 ± 0.003 Å
c	17.895 ± 0.004 Å
α	105.856 ± 0.009°
β	99.89 ± 0.009°
γ	94.67 ± 0.01°
Cell volume	1579.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
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.	1513668.cif
105104	2014-03-11	cif/ Adding structures of 1513668, 1513669, 1513670, 1513671, 1513672 via cif-deposit CGI script.	1513668.cif