Information card for entry 4077073

Structure parameters

• Formula: C21 H16 Fe N2 O3
• Calculated formula: C21 H16 Fe N2 O3
• SMILES: [Fe]12([N](N=C[CH]2=[CH]1c1ccccc1)=C/C=C/c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Reactions of Fe2(CO)9with Azine Derivatives: Discovery of New Coordination Modes and Reactivity of New Bimetallic Compounds
• Authors of publication: Son, Seung Uk; Park, Kang Hyun; Jung, Il Gu; Chung, Young Keun; Lah, Myoung Soo
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5366
• a: 8.067 ± 0.001 Å
• b: 9.629 ± 0.001 Å
• c: 12.783 ± 0.001 Å
• α: 80.289 ± 0.002°
• β: 78.102 ± 0.002°
• γ: 83.271 ± 0.002°
• Cell volume: 954.19 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No