Information card for entry 8000242

Structure parameters

• Formula: C9 H8 N6 O
• Calculated formula: C9 H8 N6 O
• SMILES: n12cncc2n2c(ncc2)n2c1ncc2.O
• Title of publication: H-aggregates Granting Crystallization Induced Emissive Behavior and Ultralong Phosphorescence from a Pure Organic Molecule.
• Authors of publication: Lucenti, Elena; Forni, Alessandra; Botta, Chiara; Carlucci, Lucia; Giannini, Clelia; Marinotto, Daniele; Previtali, Andrea; Righetto, Stefania; Cariati, Elena
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2017
• Pages of publication: 1894
• a: 4.647 ± 0.0007 Å
• b: 18.557 ± 0.003 Å
• c: 11.518 ± 0.0017 Å
• α: 90°
• β: 91.618 ± 0.002°
• γ: 90°
• Cell volume: 992.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No