Information card for entry 7244577

Structure parameters

• Formula: C29 H22 N2 O3 S
• Calculated formula: C29 H22 N2 O3 S
• SMILES: N#C/C(=C\c1c2ccccc2cc2ccccc12)c1[nH+]cccc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Pyridine Nitrogen Position Controlled Molecular Packing and Stimuli-responsive Solid-State Fluorescence Switching: Supramolecular Complexation Facilitated Turn-on Fluorescence
• Authors of publication: Gayathri, Parthasarathy; Ravi, Sasikala; Karthikeyan, Subramanian; Pannippara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.739 ± 0.0014 Å
• b: 11.596 ± 0.002 Å
• c: 15.268 ± 0.003 Å
• α: 103.81 ± 0.03°
• β: 92.11 ± 0.03°
• γ: 95.34 ± 0.03°
• Cell volume: 1151.5 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No