Information card for entry 4072831

Structure parameters

• Formula: C33 H31 Cl4 Fe I3 O P2 Pd
• Calculated formula: C31 H27 Fe I3 O P2 Pd
• SMILES: [Pd]1([I][Fe]2345([P](c6ccccc6)(c6ccccc6)C[P]1(c1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]2[cH]5[cH]3[cH]41)(I)I
• Title of publication: Electronic Interactions in Iron- and Ruthenium-Containing Heterobimetallic Complexes: Structural and Spectroscopic Investigations
• Authors of publication: Serra, Daniel; Abboud, Khalil A.; Hilliard, Casie R.; McElwee-White, Lisa
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3085
• a: 13.7016 ± 0.0012 Å
• b: 14.9761 ± 0.0013 Å
• c: 18.7778 ± 0.0016 Å
• α: 90°
• β: 99.736 ± 0.001°
• γ: 90°
• Cell volume: 3797.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No