Information card for entry 7107596

Structure parameters

• Formula: C33 H51 Fe N2 O4 P3
• Calculated formula: C33 H51 Fe N2 O4 P3
• SMILES: [Fe]([P](P(P(C1CCCCC1)C1CCCCC1)n1nc(cc1C)C)(C1CCCCC1)C1CCCCC1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Access to Catenated and Branched Polyphosphorus Ligands and Coordination Complexes via a Tris(pyrazolyl)phosphane
• Authors of publication: Kai-Oliver Feldmann; Roland Frohlich; Jan J. Weigand
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4296
• a: 11.7852 ± 0.0002 Å
• b: 29.8186 ± 0.0003 Å
• c: 20.3837 ± 0.0002 Å
• α: 90°
• β: 97.865 ± 0.001°
• γ: 90°
• Cell volume: 7095.82 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No