Information card for entry 4508312

Structure parameters

• Formula: C54 H73 N3 O7
• Calculated formula: C54 H73 N3 O7
• SMILES: O1CC(=O)NCCNC(=O)COc2c3cc(C(C)(C)C)cc2Cc2cc(cc(Cc4cc(cc(Cc5cc(C(C)(C)C)cc(C3)c5O)c14)C(C)(C)C)c2O)C(C)(C)C.N#CC.OCC
• Title of publication: Generating Flexibility in Inclusion Compounds that Possess Solvent-Accessible Voids: An Alternative Route to Control Pore Size in Three-Dimensional Nanoporous Molecular Crystals
• Authors of publication: Oueslati, Issam; Paixão, José A.; Rodrigues, Vítor H.; Suwinska, Kinga; Lesniewska, Barbara; Shkurenko, Aleksander; Eusébio, M. Ermelinda S.; Vicens, Jacques; Maria, Teresa M. R.; Ramalho, Amílcar L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4512
• a: 36.094 Å
• b: 12.017 Å
• c: 26.253 Å
• α: 90°
• β: 116.11°
• γ: 90°
• Cell volume: 10225 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2241
• Residual factor for significantly intense reflections: 0.1702
• Weighted residual factors for significantly intense reflections: 0.4374
• Weighted residual factors for all reflections included in the refinement: 0.4506
• Goodness-of-fit parameter for all reflections included in the refinement: 2.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No