Crystallography Open Database

Information card for entry 1504794

Preview

Coordinates	1504794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N6 Si
Calculated formula	C17 H20 N6 Si
SMILES	[Si](c1nnn(c1C=C(C#N)C#N)c1ccc(N(C)C)cc1)(C)(C)C
Title of publication	1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores: importance of substituent positioning on intramolecular charge-transfer.
Authors of publication	Jarowski, Peter D.; Wu, Yi-Lin; Schweizer, W. Bernd; Diederich, François
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3347 - 3350
a	6.4659 ± 0.0003 Å
b	8.7955 ± 0.0005 Å
c	16.9971 ± 0.0008 Å
α	83.094 ± 0.003°
β	79.232 ± 0.003°
γ	79.611 ± 0.002°
Cell volume	930.3 ± 0.08 Å³
Cell temperature	223 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	0.1353
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	1.202
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.	1504794.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504794.cif
42369	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504794, 1504795 via cif-deposit CGI script.	1504794.cif