Information card for entry 7107099

Structure parameters

• Formula: C21 H14 N O4
• Calculated formula: C21 H14 N O4
• Title of publication: Novel semisquaraine regioisomers: isolation, divergent chemical reactivity and photophysical properties
• Authors of publication: Rekha R. Avirah; Kuthanapillil Jyothish; Cherumuttathu H. Suresh; Eringathodi; Suresh; Danaboyina Ramaiah
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12822
• a: 8.6579 ± 0.0012 Å
• b: 9.1217 ± 0.0012 Å
• c: 13.0877 ± 0.0018 Å
• α: 85.292 ± 0.002°
• β: 75.94 ± 0.002°
• γ: 62.358 ± 0.002°
• Cell volume: 887.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No