Information card for entry 4509952

Structure parameters

• Common name: 11,12-bisC4F9dibenzphenazine
• Chemical name: 11,12-bis(perfluorobutyl)-dibenz[a,c]phenazine
• Formula: C28 H10 F18 N2
• Calculated formula: C28 H10 F18 N2
• SMILES: FC(F)(c1cc2nc3c(nc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(c2c3cccc2)cccc1)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Rational Design of Lamellar π‒π Stacked Organic Crystalline Materials with Short Interplanar Distance
• Authors of publication: Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wang, Zhihua; Sun, Haoran
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 350
• a: 7.3069 ± 0.0011 Å
• b: 17.986 ± 0.003 Å
• c: 39.263 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5160 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No