Information card for entry 2202926

Structure parameters

• Chemical name: η^5^-bis(1,2-(4-nitrophenyl)cyclopentadiene- η^5^cyclopentadieneiron
• Formula: C22 H16 Fe N2 O4
• Calculated formula: C22 H16 Fe N2 O4
• SMILES: [Fe]([c]12c3ccc(N(=O)=O)cc3)([c]13c1ccc(N(=O)=O)cc1)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: [η^5^-1,2-Bis(4-nitrophenyl)cyclopentadienyl](η^5^-cyclopentadienyl)iron
• Authors of publication: McAdam, C. John; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m687 - m689
• a: 7.4359 ± 0.001 Å
• b: 14.0883 ± 0.0019 Å
• c: 17.042 ± 0.002 Å
• α: 90°
• β: 92.048 ± 0.002°
• γ: 90°
• Cell volume: 1784.2 ± 0.4 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes