Information card for entry 2243981

Structure parameters

• Common name: Fluorenonophane chlorobenzene monosolvate
• Chemical name: 1^9^<i>H</i>,7^9^<i>H</i>-3,5,9,11-Tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-1^9^,7^9^-dione chlorobenzene monosolvate
• Formula: C48 H33 Cl O6
• Calculated formula: C48 H33 Cl O6
• SMILES: O=C1c2c3ccc(COc4cccc(OCc5cc6C(=O)c7cc(COc8cccc(OCc9ccc3c1c9)c8)ccc7c6cc5)c4)c2.Clc1ccccc1
• Title of publication: Fluorenonophane chlorobenzene solvate: molecular and crystal structures
• Authors of publication: Dyakonenko, Viktoriya V.; Shishkina, Svitlana V.; Bogashchenko, Tatiana Yu.; Lyapunov, Alexander Yu.; Kirichenko, Tatiana I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1285 - 1288
• a: 6.2278 ± 0.0006 Å
• b: 9.6965 ± 0.0008 Å
• c: 14.9822 ± 0.0013 Å
• α: 105.288 ± 0.008°
• β: 97.126 ± 0.007°
• γ: 96.919 ± 0.007°
• Cell volume: 854.82 ± 0.14 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes