Crystallography Open Database

Information card for entry 1502706

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Structure parameters

Formula	C27 H32 N2
Calculated formula	C27 H32 N2
SMILES	C1(=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C(c1ccncc1)\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	6.8351 ± 0.0007 Å
b	7.4409 ± 0.0007 Å
c	24.397 ± 0.002 Å
α	89.25 ± 0.006°
β	85.685 ± 0.006°
γ	69.736 ± 0.005°
Cell volume	1160.61 ± 0.19 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1774
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502706.cif
176729	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.	1502706.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502706.cif
36659	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502706 via cif-deposit CGI script.	1502706.cif