Information card for entry 4509953

Structure parameters

• Common name: 11,12-bisC6F13dibenzphenazine
• Chemical name: 11,12-bis(perfluorohexyl)-dibenz[a,c]phenazine
• Formula: C32 H10 F26 N2
• Calculated formula: C32 H10 F26 N2
• SMILES: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)c1c(cc2nc3c4c(cccc4)c4c(c3nc2c1)cccc4)C(F)(F)C(F)(F)C(F)(F)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: 7.5302 ± 0.0008 Å
• b: 18.595 ± 0.002 Å
• c: 45.45 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6364.1 ± 1.2 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: 0.0378
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No