Crystallography Open Database

Information card for entry 1508821

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Structure parameters

Formula	C26 H20
Calculated formula	C26 H20
SMILES	C(=C\C=C\C=C\c1c2ccccc2ccc1)/c1c2ccccc2ccc1
Title of publication	Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation.
Authors of publication	Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	3
Pages of publication	566 - 578
a	6.95 ± 0.005 Å
b	7.4 ± 0.005 Å
c	17.571 ± 0.012 Å
α	92.119 ± 0.012°
β	96.424 ± 0.013°
γ	90.191 ± 0.011°
Cell volume	897.4 ± 1.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	2
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.1965
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508821.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.	1508821.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508821.cif
73977	2013-02-21	cif/ Adding structures of 1508821 via cif-deposit CGI script.	1508821.cif