Information card for entry 7237992

Structure parameters

• Formula: C80 H120 N4 O12
• Calculated formula: C80 H120 N4 O12
• Title of publication: Original polymorphism in a naphthalene bisimide π-conjugated organogelator: a complex interplay between hydrogen bonding and heterocycle π-stacking
• Authors of publication: Diebold, Morgane; Christ, Elliot; Biniek, Laure; Karmazin, Lydia; Heinrich, Benoît; Contal, Christophe; Ghosh, Suhrit; Mesini, Philippe J.; Brinkmann, Martin
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 42
• Pages of publication: 13120
• a: 24.2858 ± 0.0018 Å
• b: 16.1704 ± 0.0012 Å
• c: 9.8778 ± 0.0007 Å
• α: 90°
• β: 97.135 ± 0.006°
• γ: 90°
• Cell volume: 3849.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1464
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No