Information card for entry 7018360

Structure parameters

• Formula: C81 H98 N4 Ni25 O35
• Calculated formula: C81 H98 N4 Ni25 O35
• SMILES: [C]123456[Ni]789%10%11%12%13%14%15%16%17%18%19%20[C]%21%22%23%24%25[Ni]%26%27%28%29%30%31%329[C]9%33%34%358[Ni]8%36%37%38%39%40%11%27[C]%11%27%41%427[Ni]7%43%44%451%10%36(C#[O])[Ni]1%10%36%462%12%21%28C(=O)[Ni]2%12%24%31%36(C(=O)[Ni]%21%24%28%31%231%12(C#[O])[Ni]1%12%23%36%22%292([Ni]2%22%29%47%48%309(C(=O)[Ni]%32%34%38%22(C#[O])(C%26=O)[Ni]9%22%26%30%33%372([C]2%32%15#%35%29[Ni]%15%29%33%34%18%23%47([C]%18%13#%25%211[Ni]1%13%21%23%20%24%29([C]%20%24%25#4%14[Ni]4%14%29%35%37%38%17%13[C]%13%17%47%16#%27[Ni]%16%27%19%222%15%14(C(=O)[Ni]%48%30%32%34%27(C#[O])C9=O)[Ni]29%14%40%42%26%17([Ni]%39%11%43(C#[O])(C8=O)(C2=O)[Ni]2%41%45%35%139(C#[O])(C(=O)[Ni]%38%47%16%142(C#[O])C4=O)[Ni]2485%44%20%29(C(=O)[Ni]37%102(C#[O])[Ni]26%46%28%21%244(C#[O])C(=O)[Ni]%23%25%3782(C1=O)C#[O])C#[O])C#[O])[Ni]%31%36%33%18(C#[O])C%12=O)C#[O])C#[O])C#[O])C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.CC(=O)C.CC(=O)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.CC(=O)C
• Title of publication: Nickel poly-acetylide carbonyl clusters: structural features, bonding and electrochemical behaviour.
• Authors of publication: Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Fedi, Serena; Fabrizi de Biani, Fabrizia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4649 - 4663
• a: 17.2678 ± 0.0008 Å
• b: 14.1381 ± 0.0006 Å
• c: 22.0522 ± 0.001 Å
• α: 90°
• β: 91.489 ± 0.001°
• γ: 90°
• Cell volume: 5381.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No