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Information card for entry 1502706
Preview
Coordinates | 1502706.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H32 N2 |
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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 Fobs | No |
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. |
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 |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.