Information card for entry 7245236

Structure parameters

• Common name: roseolumiflavin 2,4-diaminopyrimidine
• Chemical name: 8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione 2,4-diaminopyrimidine
• Formula: C18 H21 N9 O2
• Calculated formula: C18 H21 N9 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: 8.0245 ± 0.0005 Å
• b: 8.4915 ± 0.0005 Å
• c: 14.9566 ± 0.0007 Å
• α: 87.548 ± 0.005°
• β: 74.813 ± 0.005°
• γ: 65.13 ± 0.006°
• Cell volume: 889.69 ± 0.1 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No