Information card for entry 7209080

Structure parameters

• Formula: C64 H72 O3
• Calculated formula: C64 H72 O3
• SMILES: OC1(c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C)c1ccccc1c1ccc(cc1)c1ccccc1C1(O)c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C.OCCCC
• Title of publication: Crystalline inclusion compounds of new elongated bisfluorenol hosts with protic guest molecules
• Authors of publication: Klien, Henrik; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 586
• a: 12.1123 ± 0.0003 Å
• b: 15.8485 ± 0.0004 Å
• c: 27.3301 ± 0.0007 Å
• α: 90°
• β: 99.504 ± 0.001°
• γ: 90°
• Cell volume: 5174.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No