Information card for entry 7230239

Structure parameters

• Chemical name: 5,5,11,11-tetrabutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11- diazadibenzo[ef,kl]heptalene-5,11-diium-bromide
• Formula: C68.2 H85.4 Br2 N3 O1.8
• Calculated formula: C61 H71 Br2 N3
• Title of publication: Polymorphism of a porous hydrogen bond assisted ionic organic framework
• Authors of publication: Horvath, Daniel Vajk Daniel; Holczbauer, Tamas; Bereczki, Laura; Palko, Roberta; Nagy, Nora V.; Soos, Tibor; Bombicz, Petra Alexandra
• Journal of publication: CrystEngComm
• Year of publication: 2018
• a: 17.465 ± 0.003 Å
• b: 15.707 ± 0.003 Å
• c: 25.981 ± 0.004 Å
• α: 90°
• β: 110.398 ± 0.003°
• γ: 90°
• Cell volume: 6680 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2138
• Residual factor for significantly intense reflections: 0.1276
• Weighted residual factors for significantly intense reflections: 0.3386
• Weighted residual factors for all reflections included in the refinement: 0.3937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No