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Information card for entry 1508822
Preview
Coordinates | 1508822.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C26 H20 |
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Calculated formula | C26 H20 |
SMILES | C(=C\C=C\C=C\c1ccc2ccccc2c1)/c1cc2ccccc2cc1 |
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 | 6.556 ± 0.0014 Å |
b | 7.272 ± 0.0015 Å |
c | 18.452 ± 0.004 Å |
α | 90° |
β | 90.519 ± 0.004° |
γ | 90° |
Cell volume | 879.7 ± 0.3 Å3 |
Cell temperature | 183 ± 2 K |
Ambient diffraction temperature | 183 ± 2 K |
Number of distinct elements | 2 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0563 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.121 |
Weighted residual factors for all reflections included in the refinement | 0.1302 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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. |
1508822.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. |
1508822.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508822.cif |
73978 | 2013-02-21 | cif/ Adding structures of 1508822 via cif-deposit CGI script. |
1508822.cif |
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Users of the data should acknowledge the original authors of the
structural data.