Information card for entry 4116932

Structure parameters

• Formula: C76 H86 N8 O42 Rh28
• Calculated formula: C76 H86 N8 O42 Rh28
• SMILES: [Rh]123456789%10%11%12%13[Rh]%14%15%16%17%18%19%20%21%22%23%24%25[Rh]%26%27%28%29%30%31%32%33%34%35%361[Rh]1%37%38%39%40%41%42%17[Rh]%17%43%44%45%46%16([Rh]%16%47%48%49%50%51%15([Rh]%15%52%53%54%554%14([Rh]4%14%56%57%583([Rh]3%59%60%61%62%632([Rh]2%64%65%66%675%28([Rh]5%28%68%69%70%27([Rh]%27%71%72%261([Rh]1%26%73%74%75%76%30%38[Rh]%30%38%77%78%79%806%18%29[Rh]6%18%29%817%15%14([Rh]7%1443([Rh]38%59%64%786([Rh]46%312%28%73%77([Rh]5%27%26([N]%35%69%71%744)(C#[O])(C%75=O)C6=O)C3=O)([N]%12%57%61%187)(C%14=O)C%79=O)(C#[O])C%29=O)[Rh]234%19%16%52%30([Rh]56%17%47([Rh]%20%37%431%382([N]%24%45%4935)(C%76=O)(C%80=O)C6=O)(C#[O])C4=O)C%81=O)([Rh]1%33%68([Rh]234%23%32%39([Rh]56%10%21%53([Rh]9%56%60([Rh]%11%34%65135([N]%13%25%3646)(C#[O])C%66=O)(C#[O])(C%58=O)C%62=O)([Rh]%22%44%482(C#[O])(C%46=O)C%50=O)(C#[O])C%55=O)(C#[O])C%42=O)(C#[O])(C%70=O)C%72=O)(C#[O])C%40=O)(C#[O])C%67=O)C%63=O)C#[O])(C#[O])C%54=O)C%51=O)C#[O])(C#[O])C%41=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O=C(C)C
• Title of publication: [Rh28N4(CO)41Hx]4-, a Massive Carbonyl Cluster with Four Interstitial Nitrogen Atoms
• Authors of publication: Alessandro Fumagalli; Secondo Martinengo; Giovanni Bernasconi; Gianfranco Ciani; Davide M. Proserpio; Angelo Sironi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 1450 - 1451
• a: 14.766 ± 0.001 Å
• b: 16.287 ± 0.002 Å
• c: 25.284 ± 0.002 Å
• α: 85.7 ± 0.01°
• β: 86.19 ± 0.01°
• γ: 69.34 ± 0.01°
• Cell volume: 5668.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0685
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No