Information card for entry 7244420

Structure parameters

• Common name: ParaC3F7dibenzphenazine
• Chemical name: 10,13-bis(perfluoropropyl)-dibenzo[a, c] phenazine
• Formula: C26 H10 F14 N2
• Calculated formula: C26 H10 F14 N2
• SMILES: FC(F)(F)C(F)(F)C(F)(F)c1c2nc3c4c(c5ccccc5c3nc2c(C(F)(F)C(F)(F)C(F)(F)F)cc1)cccc4
• Title of publication: Stereo-electronic effect of the perfluoropropyl group on the solid-state molecular packing of isomeric dibenzo[a,c]phenazine derivatives
• Authors of publication: Putta, Anjaneyulu; Gairhe, Shankar; Feng, Yao; Sun, Haoran
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.0011 ± 0.0017 Å
• b: 5.2318 ± 0.0005 Å
• c: 27.377 ± 0.003 Å
• α: 90°
• β: 101.533 ± 0.004°
• γ: 90°
• Cell volume: 2245.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No