Information card for entry 4508313

Structure parameters

• Common name: IOBP54
• Formula: C55 H75 N3 O7
• Calculated formula: C55 H75 N3 O7
• SMILES: OC(C)C.CC(c1cc2c3OCC(=O)NCCNC(=O)COc4c(cc(cc4Cc4cc(cc(Cc3c1)c4O)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O)C2)C(C)(C)C)(C)C.CC#N
• 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: 36.004 ± 0.001 Å
• b: 12.039 ± 0.0005 Å
• c: 26.561 ± 0.001 Å
• α: 90°
• β: 115.979 ± 0.002°
• γ: 90°
• Cell volume: 10349.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.203
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No