Information card for entry 4075775

Structure parameters

• Formula: C95 H77 B N4 O4 P4 Rh4
• Calculated formula: C95 H77 B N4 O4 P4 Rh4
• SMILES: [Rh]1234([Rh]567([Rh]89([P](Cc%10[n]8n3c(c%10)C[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([C]47([Rh]21([P](Cc1[n]2n6c(c1)C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])#[C]9c1ccc(cc1)C)C#[O])C#[O])C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Polynuclear Rhodium Complexes with Dinucleating PNNP Ligand: Dynamic and Diverse M···M Interactions in [(μ-X)Rh2(PNNP)(CO)2]n+and [(μ4-X)Rh4(PNNP)2(CO)4]n+[X = H, O, C⋮C−R, R−C⋮C−R, C⋮C, CHCH2, SMe2;n= 0, 1: PNNP = 3,5-bis(diphenylphosphinomethyl)pyrazolato]
• Authors of publication: Tanaka, Shukichi; Dubs, Christian; Inagaki, Akiko; Akita, Munetaka
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 163
• a: 17.9746 ± 0.0003 Å
• b: 27.7046 ± 0.0006 Å
• c: 16.6001 ± 0.0003 Å
• α: 90°
• β: 90.846 ± 0.001°
• γ: 90°
• Cell volume: 8265.6 ± 0.3 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.687
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No