Information card for entry 7001306

Structure parameters

• Formula: C52 H40 Br2 Cd2 N2 Ni22 O30
• Calculated formula: C52 H40 Br2 Cd2 N2 Ni22 O30
• SMILES: [Ni]123456789%10%11[Ni]%12%13%14%15%16%17%18%19%20[Ni]%21%22%23%24%25%26([Ni]%27%28%29%30%31([Ni]%32%33%34%35%361([Ni]1%37%38%392%27([Ni]2%27%40%414([Ni]4%42%43%446([Ni]6%45%46%47%485([Ni]5%493%32([Ni]3%32%50%51%52([Ni]%53%54%28%33([Ni]%28%33%12%22%32([Ni]%12%22%32%55%50([Ni]%5063([Ni]36%56%57%45([Ni]%45%58%594([Ni]4%60%61%622([Ni]2%63%64%21%291([Ni]1%21%13%234([Ni]4%13%14%45%60([Ni]%15%123([Cd]%16%24%28%2214Br)([C]%19%56%59%13[C]%10%43%476%58)(C#[O])C%57=O)([C]%17%62%63%21[C]8%38%40%612)C#[O])(C%64=O)C#[O])C#[O])(C%41=O)C#[O])(C%44=O)C#[O])C#[O])([C]%20%51%33%32[C]%11%485%52%50)(C#[O])C%55=O)C#[O])([C]%18%25%30%53[C]9%31%35%39%54)C#[O])(C#[O])C%36=O)(C#[O])C%49=O)([Cd]7%34%37%27%42%46Br)C#[O])C#[O])C#[O])C#[O])C#[O])C#[O])(C%26=O)C#[O])C#[O].[N+](C)(C)(C)C.[N+](C)(C)(C)C.O1CCCC1.O1CCCC1
• 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: 11.9025 ± 0.0006 Å
• b: 16.6447 ± 0.0008 Å
• c: 21.3768 ± 0.001 Å
• α: 78.284 ± 0.001°
• β: 88.169 ± 0.001°
• γ: 74.169 ± 0.001°
• Cell volume: 3988.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No