Information card for entry 7115473

Structure parameters

• Formula: C78 H82 Cl4 Fe O4 P4
• Calculated formula: C78 H82 Cl4 Fe O4 P4
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Fe]16782345[c]2([cH]1[c]6([c]7([cH]82)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)(C)CCC1OCCCO1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)(C)CCC1OCCCO1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Modular functionalized polyphosphines for supported materials: previously unobserved 31P-NMR 'through-space' ABCD spin systems and heterogeneous palladium-catalysed C-C and C-H arylation
• Authors of publication: Matthieu Beauperin; Radomyr Smaliy; Helene Cattey; Philippe Meunier; Jun Ou; Patrick H. Toy; Jean-Cyrille Hierso
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9505
• a: 17.1018 ± 0.0002 Å
• b: 15.8815 ± 0.0002 Å
• c: 26.2016 ± 0.0003 Å
• α: 90°
• β: 90.618 ± 0.001°
• γ: 90°
• Cell volume: 7116 ± 0.15 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No