Crystallography Open Database

Information card for entry 4029094

Preview

Coordinates	4029094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N6
Calculated formula	C26 H22 N6
SMILES	N(C)(C)c1ccc(cc1)C(=C(C#N)C#N)/C=C\C(=C(C#N)C#N)c1ccc(cc1)N(C)C
Title of publication	One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions.
Authors of publication	Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	1
Pages of publication	426 - 431
a	12.9058 ± 0.0013 Å
b	7.5529 ± 0.0007 Å
c	12.7458 ± 0.001 Å
α	90°
β	118.198 ± 0.003°
γ	90°
Cell volume	1094.96 ± 0.18 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.151
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029094.cif
104344	2014-03-10	cif/ Adding structures of 4029089, 4029090, 4029091, 4029092, 4029093, 4029094, 4029095 via cif-deposit CGI script.	4029094.cif