Information card for entry 7246195

Structure parameters

• Formula: C28 H20 O2 S
• Calculated formula: C28 H20 O2 S
• SMILES: s1c(c2c3c(c(c4c2cccc4)/C=C/c2ccc(C(=O)OC)cc2)cccc3)ccc1
• Title of publication: Flanking-donor-controlled diversity in mechanical-force-induced reversible fluorochromism and enhanced emission for carboxylic acid and ester linked solid-state emitters
• Authors of publication: Chakraborty, Madhuparna; Chakravarty, Manab
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1126 - 1135
• a: 8.9516 ± 0.0004 Å
• b: 10.6649 ± 0.0005 Å
• c: 12.0474 ± 0.0004 Å
• α: 81.82 ± 0.003°
• β: 77.034 ± 0.003°
• γ: 67.133 ± 0.004°
• Cell volume: 1030.78 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0578
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No