Information card for entry 2003537

Structure parameters

• Common name: lumiflavine
• 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 ų
• 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