Crystallography Open Database

Information card for entry 1502705

Preview

Coordinates	1502705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N2
Calculated formula	C23 H28 N2
SMILES	C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C(C#N)C#N)C)C)C
Title of publication	Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.
Authors of publication	Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	25
Pages of publication	6766 - 6775
a	10.296 ± 0.0007 Å
b	11.5493 ± 0.0007 Å
c	17.6364 ± 0.0012 Å
α	90°
β	100.126 ± 0.003°
γ	90°
Cell volume	2064.5 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1968
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1502705.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502705.cif
36658	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502705 via cif-deposit CGI script.	1502705.cif