Information card for entry 7245238

Structure parameters

• Common name: roseolumiflavin 1,4-diiodotetrafluorobenzene
• Chemical name: 8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione 1,4-diiodotetrafluorobenzene
• Formula: C23 H15 F6 I3 N5 O2
• Calculated formula: C23 H15 F6 I3 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: 7.7683 ± 0.0003 Å
• b: 12.2451 ± 0.0005 Å
• c: 14.6375 ± 0.0005 Å
• α: 108.28 ± 0.004°
• β: 91.09 ± 0.003°
• γ: 96.577 ± 0.004°
• Cell volume: 1311.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No