Information card for entry 7234588

Structure parameters

• Chemical name: BTImP
• Formula: C39 H33 N3 O4 S
• Calculated formula: C39 H33 N3 O4 S
• SMILES: s1c(nc2ccccc12)c1cc(OC)cc(c2nc(c(n2c2ccccc2)c2ccccc2)c2ccccc2)c1O.O1CCOCC1
• Title of publication: An ESIPT fluorophore with a switchable intramolecular hydrogen bond for applications in solid-state fluorochromism and white light generation
• Authors of publication: Ken-ichi Sakai; Saki Tsuchiya; Takemitsu Kikuchi; Tomoyuki Akutagawa
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 2011 - 2016
• a: 9.809 ± 0.0003 Å
• b: 12.1454 ± 0.0003 Å
• c: 15.3153 ± 0.0004 Å
• α: 110.622 ± 0.0015°
• β: 90.1616 ± 0.0017°
• γ: 109.23 ± 0.0014°
• Cell volume: 1597.74 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No