Information card for entry 1554659

Structure parameters

• Chemical name: '2,5-bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene'
• Formula: C44 H28 S
• Calculated formula: C44 H28 S
• SMILES: s1c(ccc1c1ccc(cc1)C=C1c2ccccc2c2ccccc12)c1ccc(cc1)C=C1c2ccccc2c2ccccc12
• Title of publication: Stimuli responsive aggregation-induced emission of bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene single crystals
• Authors of publication: Kazantsev, Maxim S.; Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Benassi, Enrico; Mostovich, Evgeny A.
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1545
• a: 15.4125 ± 0.0009 Å
• b: 9.8016 ± 0.0005 Å
• c: 20.9249 ± 0.001 Å
• α: 90°
• β: 105.66 ± 0.002°
• γ: 90°
• Cell volume: 3043.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No