Information card for entry 1516245

Structure parameters

• Common name: 3-benzyllumiflavin
• 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 ų
• 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