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Information card for entry 1516245
Preview
Coordinates | 1516245.cif |
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Original paper (by DOI) | HTML |
Common name | 3-benzyllumiflavin |
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Chemical name | 3-benzyl-5,7,8-trimethyl-isoalloxazine |
Formula | C20 H18 N4 O2 |
Calculated formula | C20 H18 N4 O2 |
SMILES | N1C(=O)N(Cc2ccccc2)C(=O)c2nc3cc(C)c(C)cc3n(c=12)C |
Title of publication | Spectroscopy and photophysics of flavin-related compounds: 3-benzyl-lumiflavin. |
Authors of publication | Insińska-Rak, Malgorzata; Sikorska, Ewa; Herance, Jose R.; Bourdelande, Jose L.; Khmelinskii, Igor V.; Kubicki, Maciej; Prukała, Wiesław; Machado, Isabel F.; Komasa, Anna; Ferreira, Luis F. V.; Sikorski, Marek |
Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
Year of publication | 2005 |
Journal volume | 4 |
Journal issue | 6 |
Pages of publication | 463 - 468 |
a | 7.173 ± 0.0004 Å |
b | 10.269 ± 0.0005 Å |
c | 22.512 ± 0.0011 Å |
α | 90° |
β | 90.57 ± 0.004° |
γ | 90° |
Cell volume | 1658.14 ± 0.15 Å3 |
Cell temperature | 290 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0832 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1182 |
Weighted residual factors for all reflections included in the refinement | 0.1349 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516245.html
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Users of the data should acknowledge the original authors of the
structural data.