Crystallography Open Database

Information card for entry 1504172

Preview

Coordinates	1504172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 N2 Si
Calculated formula	C13 H19 N2 Si
SMILES	C(#N)[C@@H]1C(=C([C@@H]2CCCC[C@@H]12)[Si](C)(C)C)N.C(#N)[C@H]1C(=C([C@H]2CCCC[C@H]12)[Si](C)(C)C)N
Title of publication	Hydride-induced novel cyclization of dienedinitriles leading to multifunctionalized cyclopentadienes.
Authors of publication	Zhang, Hui-Jun; Meng, Tianhao; Demerseman, Bernard; Bruneau, Christian; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4458 - 4461
a	10.6 ± 0.002 Å
b	14.995 ± 0.003 Å
c	8.7526 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1391.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1428
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1504172.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504172.cif
39444	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504172 via cif-deposit CGI script.	1504172.cif