Information card for entry 4077649

Structure parameters

• Formula: C12 H8 N4 O2
• Calculated formula: C12 H8 N4 O2
• SMILES: O=C1C(=CC(=O)C(=C1)n1cccn1)n1cccn1
• Title of publication: Reactivity of Ferrocenylboranes: Rearrangements versus Electron Transfer Reactions
• Authors of publication: Ding, Li; Fabrizi de Biani, Fabrizia; Bolte, Michael; Zanello, Piero; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 26
• Pages of publication: 5763
• a: 8 ± 0.001 Å
• b: 6.363 ± 0.001 Å
• c: 10.242 ± 0.001 Å
• α: 90°
• β: 99.08 ± 0.01°
• γ: 90°
• Cell volume: 514.83 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No