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Information card for entry 2003537
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Coordinates | 2003537.cif |
---|---|
Original IUCr paper | HTML |
Common name | lumiflavine |
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Chemical name | Lumiflavinium (7,8,10-trimethylbenzo[g] pteridine-2,4(1H,3H)-dione) nitrate. |
Formula | C13 H14 N6 O8 |
Calculated formula | C13 H13 N6 O8 |
SMILES | O=C1Nc2[n+](c3c(nc2C(=O)N1)cc(c(c3)C)C)C.O=N(=O)[O-].O=N(=O)[O-] |
Title of publication | Lumiflavinium (7,8,10-Trimethylisoalloxazinium) Nitrate |
Authors of publication | Wouters, J.; Evrard, G.; Durant, F. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1995 |
Journal volume | 51 |
Journal issue | 6 |
Pages of publication | 1223 - 1227 |
a | 14.01 ± 0.001 Å |
b | 7.104 ± 0.001 Å |
c | 34.086 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3392.5 ± 0.6 Å3 |
Cell temperature | 295 K |
Ambient diffraction temperature | 295 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.079 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for all reflections | 0.063 |
Weighted residual factors for significantly intense reflections | 0.052 |
Goodness-of-fit parameter for significantly intense reflections | 2.05 |
Diffraction radiation wavelength | 1.5406 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2003537.html
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