Information card for entry 7209074

Structure parameters

• Formula: C66 H78 O4
• Calculated formula: C66 H78 O4
• SMILES: OC1(c2ccccc2c2ccc(c3c(C4(c5cc(ccc5c5ccc(cc45)C(C)(C)C)C(C)(C)C)O)cccc3)cc2)c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C.C(CC)O.C(CC)O
• 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: 10.7197 ± 0.0002 Å
• b: 11.1072 ± 0.0002 Å
• c: 13.5033 ± 0.0003 Å
• α: 66.951 ± 0.001°
• β: 68.682 ± 0.001°
• γ: 85.301 ± 0.001°
• Cell volume: 1374.78 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No