Information card for entry 4060742

Structure parameters

• Formula: C72 H62 Ir4 Mo4 O16
• Calculated formula: C72 H62 Ir4 Mo4 O16
• SMILES: C(#[O])[Ir]12345(C#[O])C(=O)[Mo]6789%10%11%124(C(=O)[Ir]4%133%12(C#[O])(C#[O])C(=O)[Mo]3%12%14%15%165%13(C1=O)([cH]1[cH]3[cH]%12[cH]%14[c]%151C)[C]2%10([C]%114%16c1ccc(cc1)C#CC#Cc1ccc([C]234[C]5%10(CCCCCC)[Ir]%11%12%13%14(C#[O])(C#[O])C(=O)[Mo]%15%16%17%18%1935%13(C(=O)[Ir]32%12%19(C#[O])(C#[O])C(=O)[Mo]25%12%134%10%143(C%11=O)[cH]3[cH]2[cH]5[cH]%12[c]%133C)[cH]2[c]%18([cH]%17[cH]%16[cH]%152)C)cc1)CCCCCC)[cH]1[c]9([cH]8[cH]7[cH]61)C
• Title of publication: Mixed-Metal Cluster Chemistry. 22. Synthesis, Crystallographic, Electrochemical and Theoretical Studies of Alkyne-coordinated Group 6-iridium Clusters Linked by Phenyleneethylene Groups
• Authors of publication: Lucas, Nigel T.; Notaras, Eleni G.A.; Petrie, Simon; Stranger, Robert; Humphrey, Mark G.
• Journal of publication: Organometallics
• Year of publication: 2003
• a: 9.8756 ± 0.0002 Å
• b: 18.4541 ± 0.0003 Å
• c: 19.2548 ± 0.0003 Å
• α: 90°
• β: 101.859 ± 0.0008°
• γ: 90°
• Cell volume: 3434.2 ± 0.09 ų
• Cell temperature: 473.2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No