Information card for entry 7055916

Structure parameters

• Formula: C28 H18 N2 O
• Calculated formula: C28 H18 N2 O
• SMILES: Oc1ccc2c(c1/C=N/N=C/c1c3c4c5c(cccc5ccc4cc1)cc3)cccc2
• Title of publication: White-light emission from simple AIE‒ESIPT-excimer tripled single molecular system
• Authors of publication: Samanta, Soham; Manna, Utsab; Das, Gopal
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1064
• a: 9.6949 ± 0.0008 Å
• b: 16.3365 ± 0.0019 Å
• c: 12.523 ± 0.0001 Å
• α: 90°
• β: 96.097 ± 0.008°
• γ: 90°
• Cell volume: 1972.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.1277
• Weighted residual factors for significantly intense reflections: 0.3054
• Weighted residual factors for all reflections included in the refinement: 0.3615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No