Information card for entry 7001305

Structure parameters

• Formula: C52 H40 Br2 Cd2 N2 Ni22 O30
• Calculated formula: C52 H40 Br2 Cd2 N2 Ni22 O30
• SMILES: [Cd]123456(Br)[Ni]789%10%11([Ni]%12%13%14%15%161([Ni]1%17%18%19%202([Ni]2%21%22%23%243([Ni]3%25%26%27%284([Ni]4%29%3057([Ni]57%31%32([Ni]%33%34%358([Ni]8%36%37%389%12([Ni]9%12%39%40%41%13([Ni]%13%42%43%441([Ni]1%45%46%172([Ni]2%17%47%48%213([Ni]3%21%49%255([Ni]5%25%50%51([Cd]%52%53%54%55%56(Br)[Ni]%57%58%5989([Ni]897%335%52([Ni]57%33%52%60%61%62%50%56%58[Ni]%502%25%53([Ni]2%25%131%545([Ni]%12%42%55%577([C]%40%44%62%25[C]%16%19%39%43[Ni]6%14%18%22%264%33([C]%10%15%34%36[C]%35%37%598%52)([C]%27%29%313[C]%32%21%519%60)[C]%23%28%45%17[C]%46%47%61%502)(C%41=O)C#[O])C#[O])(C%48=O)C#[O])C#[O])(C%38=O)C#[O])(C%49=O)C#[O])C#[O])C#[O])(C#[O])C%24=O)(C#[O])C%20=O)C#[O])C#[O])(C#[O])C%11=O)(C%30=O)C#[O])C#[O])C#[O])C#[O])C#[O])C#[O])C#[O].[N+](C)(C)(C)C.[N+](C)(C)(C)C.O1CCCC1.C1OCCC1
• Title of publication: The problems of detecting hydrides in metal carbonyl clusters by 1H NMR: the case study of [H4−nNi22(C2)4(CO)28(CdBr)2]n− (n = 2‒4)
• Authors of publication: Bernardi, Alessandro; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 21
• Pages of publication: 4245 - 4251
• a: 13.8224 ± 0.0006 Å
• b: 11.9637 ± 0.0005 Å
• c: 47.332 ± 0.002 Å
• α: 90°
• β: 92.335 ± 0.001°
• γ: 90°
• Cell volume: 7820.7 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.158
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No