Information card for entry 1566633

Structure parameters

• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: c1(ccc2c(n1)nc(c1ccc(cc1)N(C)C)s2)OC
• Title of publication: A new aggregation induced emission enhancement (AIEE) dye which self-assembles to panchromatic fluorescent flowers and has application in sensing dichromate ions.
• Authors of publication: Kshtriya, Vivekshinh; Koshti, Bharti; Mehmood, Tahir; Singh, Ramesh; Joshi, Khashti Ballabh; Bandyopadhyay, Sujoy; Boukhvalov, Danil W.; Reddy, J. Prakasha; Gour, Nidhi
• Journal of publication: Soft matter
• Year of publication: 2022
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3019 - 3030
• a: 6.6492 ± 0.0008 Å
• b: 13.731 ± 0.002 Å
• c: 15.329 ± 0.002 Å
• α: 90°
• β: 101.032 ± 0.005°
• γ: 90°
• Cell volume: 1373.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No