Information card for entry 4077078

Structure parameters

• Formula: C50 H38 Fe4 N4 O12
• Calculated formula: C50 H38 Fe4 N4 O12
• SMILES: [Fe]12([N]3[N]([Fe]4([CH](C=3C3=[N]5[Fe]6([CH](c7ccccc7)=[CH]6C(=[N]5[Fe]5([CH]3=[CH]5c3ccccc3)(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])=[CH]4c3ccccc3)(C#[O])(C#[O])C#[O])=C([CH]2=[CH]1c1ccccc1)C)(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: 13.273 ± 0.001 Å
• b: 13.226 ± 0.001 Å
• c: 28.646 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5028.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No