Information card for entry 4064151

Structure parameters

• Formula: C34 H31 Fe Mn Mo N O7 P
• Calculated formula: C34 H31 Fe Mn Mo N O7 P
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[C]2(c3ccccc3)=[C]1([C]6(=[C]17[P]82[Mo](C#[O])(C#[O])(C#[O])(C#[O])[N]23[C]4(C1)=[CH]1[CH]5=[CH]2[Mn]3415(C#[O])(C#[O])C#[O])C)C)C)C)C)C
• Title of publication: A New P,N-Chelating Ligand Combining Phosphaferrocene and Azacymantrene Units
• Authors of publication: Tian, Rongqiang; Escobar, Aholibama; Mathey, François
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1738
• a: 20.6389 ± 0.0019 Å
• b: 7.6989 ± 0.0007 Å
• c: 42.255 ± 0.004 Å
• α: 90°
• β: 93.509 ± 0.005°
• γ: 90°
• Cell volume: 6701.6 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No