Information card for entry 7245237

Structure parameters

• Common name: roseolumiflavin
• Chemical name: 8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione
• Formula: C14 H15 N5 O2
• Calculated formula: C14 H15 N5 O2
• Title of publication: Co-crystallization of organic chromophore roseolumiflavin and effect on its optical characteristics
• Authors of publication: Haj Hassani Sohi, Takin; Maass, Felix Lasse Timon; Czekelius, Constantin; Suta, Markus; Vasylyeva, Vera
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.7469 ± 0.001 Å
• b: 7.0326 ± 0.0008 Å
• c: 14.3336 ± 0.0013 Å
• α: 90°
• β: 99.135 ± 0.005°
• γ: 90°
• Cell volume: 1268.6 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No