Information card for entry 7103215

Structure parameters

• Formula: C64 H60 N3 Ni25 O32
• Calculated formula: C64 H60 N3 Ni25 O32
• SMILES: [C]123456[Ni]789%10%11%12%13%14C([Ni]%15%16%173%10(C#[O])C(=O)[Ni]3%10%18%194%11%16([C]4%11%16%20=5[Ni]5%21%22%23%24%25%26%27%28%29%30%3129[C]29%32%33%34[Ni]%35%36%37%3817%155C(=O)[Ni]157%33%38([Ni]%15%33%38%39%212%35(C#[O])[Ni]2%21%35%40%41%428%22C(=O)[Ni]8%22%43%14%40(C#[O])[C]%14%40%12%25%35=[C]%12%25%35%44%26[Ni]%26%45%46%47%4834%28C([Ni]34%28%25%46(C#[O])C(=O)[Ni]%13%10%22%14%35%474(C#[O])[Ni]4%41%43%40%44%28(C#[O])(C8=O)[Ni]8%10%13%14%29%12%263[C]3%12%22%25%27=[C]%26%27%23%33%21[Ni]%21%23%152(C#[O])C(=O)[Ni]2%15%28%38%25%27%23(C#[O])[Ni]%23%25%27%30%103([C]3%10%29%24=9[Ni]9%24%30%33%11%31%45%23C([Ni]%11%18%16%489(C#[O])C(=O)[Ni]6%17%19%20%36%24%11(C#[O])[Ni]6%32%375%10%33(C#[O])(C1=O)[Ni]1%253%30(C#[O])C(=O)[Ni]%347%39%28%27%2961C#[O])=O)(C#[O])[Ni]1%14%22%15(C8=O)(C(=O)[Ni]%424%13%12%26%2121C#[O])C#[O])=O)C#[O])C#[O])=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Polycarbide nickel clusters containing interstitial Ni(eta2-C2)4 and Ni2(micro-eta2-C2)4 acetylide moieties: mimicking the supersaturated Ni-C solutions preceding the catalytic growth of CNTs with the structures of [HNi25(C2)4(CO)32]3- and [Ni22(C2)4(CO)28Cl]3-.
• Authors of publication: Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3157 - 3159
• a: 19.5647 ± 0.0014 Å
• b: 25.8822 ± 0.0018 Å
• c: 17.7927 ± 0.0013 Å
• α: 90°
• β: 100.678 ± 0.001°
• γ: 90°
• Cell volume: 8853.8 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1115
• 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