Information card for entry 4515895

Structure parameters

• Formula: C43 H18 Cl2 Co13 N O29 Pd3
• Calculated formula: C43 H18 Cl2 Co13 N O29 Pd3
• SMILES: [Pd]1C(=O)[Co]2(C#[O])C(=O)[Pd]C(=O)[Co]345([Co]678([Co]9([Co]%10([Co](C%10=O)(C#[O])C#[O])([C]69[Co]6[C]9%10[Co]%11%12([Co]%13([Co]3(C#[O])(C#[O])C%13=O)([C]47%11)(C#[O])C#[O])[Co]([Co]39([Co]%10(C6=O)(C#[O])(C3=O)C#[O])(C#[O])C1=O)(C#[O])(C#[O])C%12=O)(C#[O])C(=O)[Pd]C2=O)(C#[O])(C8=O)C#[O])C5=O)C#[O].[N+](C)(C)(C)Cc1ccccc1.C(Cl)Cl
• Title of publication: Cluster Core Isomerism Induced by Crystal Packing Effects in the [HCo₁₅Pd₉C₃(CO)₃₈]^2- Molecular Nanocluster.
• Authors of publication: Berti, Beatrice; Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 13239 - 13250
• a: 11.9099 ± 0.0007 Å
• b: 21.2639 ± 0.0013 Å
• c: 25.6686 ± 0.0015 Å
• α: 114.096 ± 0.001°
• β: 90.729 ± 0.001°
• γ: 100.805 ± 0.001°
• Cell volume: 5800 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No