Information card for entry 7229181

Structure parameters

• Chemical name: 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-methyl-2-propanoll) Clathrate
• Formula: C44 H58 O6
• Calculated formula: C44 H58 O6
• SMILES: C1(C#CC2(c3ccccc3c3ccccc23)O)(O)c2ccccc2c2ccccc12.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O
• 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: 9.4041 ± 0.0019 Å
• b: 9.4706 ± 0.0019 Å
• c: 12.423 ± 0.003 Å
• α: 111.38 ± 0.03°
• β: 96.88 ± 0.03°
• γ: 95.54 ± 0.03°
• Cell volume: 1011 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No