Information card for entry 7019375

Structure parameters

• Formula: C32 H56 Cl2 Fe O P2 Pd
• Calculated formula: C32 H56 Cl2 Fe O P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](C[c]23[c]4([Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]7[cH]8[cH]9[cH]%102)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O1CCCC1
• Title of publication: Room temperature asymmetric Pd-catalyzed methoxycarbonylation of norbornene: highly selective catalysis and HP-NMR studies.
• Authors of publication: Blanco, Carolina; Godard, Cyril; Zangrando, Ennio; Ruiz, Aurora; Claver, Carmen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 6980 - 6991
• a: 11.558 ± 0.003 Å
• b: 14.646 ± 0.003 Å
• c: 20.721 ± 0.004 Å
• α: 90°
• β: 94.29 ± 0.03°
• γ: 90°
• Cell volume: 3497.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No