Information card for entry 7204810

Structure parameters

• Common name: none
• Formula: C53 H49 N3 O2
• Calculated formula: C53 H49 N3 O2
• SMILES: OC1(c2ccccc2c2c1cccc2)c1ccc(cc1)C1(O)c2ccccc2c2c1cccc2.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1
• Title of publication: pH control of guest selectivity by inclusion
• Authors of publication: Bourne, Susan A.; Corin, Kirsten C.; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 54
• a: 22.524 ± 0.003 Å
• b: 22.524 ± 0.003 Å
• c: 16.721 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8483 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No