Information card for entry 7246140

Structure parameters

• Formula: C33 H24 O8
• Calculated formula: C33 H24 O8
• SMILES: O=C(O)c1ccc2c(c1)C(C)(c1c2ccc(C(=O)O)c1)CC1(C)c2cc(C(=O)O)ccc2c2ccc(C(=O)O)cc12
• Title of publication: On the role of torsional dynamics in the solid-state fluorescent properties of a new bifluorene–tetracarboxylic acid and its supramolecular assemblies: a structural and TD-DFT investigation
• Authors of publication: Podda, Enrico; Arca, Massimiliano; Pintus, Anna; Lippolis, Vito; Caltagirone, Claudia; Coles, Simon J.; Orton, James B.; Ennas, Guido; Picci, Giacomo; Davies, Robert P.; Aragoni, M. Carla
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1058 - 1066
• a: 7.908 ± 0.0006 Å
• b: 9.8092 ± 0.0005 Å
• c: 17.5752 ± 0.0009 Å
• α: 86.93 ± 0.004°
• β: 78.372 ± 0.005°
• γ: 69.784 ± 0.006°
• Cell volume: 1252.89 ± 0.14 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: 0.0672
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No