Information card for entry 7234587

Structure parameters

• Chemical name: protonated BTImP
• Formula: C35 H28 Cl N3 O3 S
• Calculated formula: C35 H28 Cl N3 O3 S
• SMILES: [Cl-].s1c(nc2c1cccc2)c1cc(OC)cc(c2[nH+]c(c(n2c2ccccc2)c2ccccc2)c2ccccc2)c1O.O
• 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: 7.3303 ± 0.0002 Å
• b: 23.9278 ± 0.0007 Å
• c: 17.5078 ± 0.0006 Å
• α: 90°
• β: 99.1818 ± 0.0017°
• γ: 90°
• Cell volume: 3031.49 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.3273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No