Information card for entry 4511834

Structure parameters

• Formula: C52 H46 O6
• Calculated formula: C52 H46 O6
• SMILES: c12ccccc1c1c(cccc1)C2(O)c1ccccc1c1ccc(c2c(C3(c4ccccc4c4ccccc34)O)cccc2)cc1.C1COCCO1.C1COCCO1
• Title of publication: Versatility in Complexation of Aprotic Guest Molecules by Terphenyl-Based Bisfluorenol Hosts. Structural Modes in the Crystalline Inclusions and of a Guest-Free Host Compound
• Authors of publication: Klien, Henrik; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4371
• a: 9.9877 ± 0.0002 Å
• b: 15.4374 ± 0.0004 Å
• c: 12.8383 ± 0.0003 Å
• α: 90°
• β: 96.61 ± 0.001°
• γ: 90°
• Cell volume: 1966.3 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No