Information card for entry 4077074

Structure parameters

• Formula: C21 H16 Fe N2 O3
• Calculated formula: C21 H16 Fe N2 O3
• SMILES: [Fe]123([N](/N=C/C=C/c4ccccc4)=[CH]3[CH]2=[CH]1c1ccccc1)(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: 9.561 ± 0.001 Å
• b: 9.986 ± 0.001 Å
• c: 10.494 ± 0.001 Å
• α: 85.192 ± 0.001°
• β: 72.765 ± 0.001°
• γ: 81.162 ± 0.001°
• Cell volume: 944.8 ± 0.16 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: 0.0529
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No