Information card for entry 7229179

Structure parameters

• Chemical name: bi 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (2-propanol) (chloroform) Clathrate
• Formula: C66 H61 Cl3 O7
• Calculated formula: C66 H61 Cl3 O7
• SMILES: ClC(Cl)Cl.OC1(c2ccccc2c2ccccc12)C#CC1(O)c2ccccc2c2ccccc12.OC(C)C.OC(C)C
• Title of publication: Crystallisation Temperature Control of Stoichiometry and Selectivity in Host- Guest Compounds
• Authors of publication: Sykes, Nicole Margaret; Su, Hong; Weber, Edwin; Bourne, Susan A.; Nassimbeni, Luigi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.693 ± 0.0019 Å
• b: 14.066 ± 0.003 Å
• c: 21.052 ± 0.004 Å
• α: 83.94 ± 0.03°
• β: 82.7 ± 0.03°
• γ: 89.93 ± 0.03°
• Cell volume: 2830.9 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No