Information card for entry 4067690

Structure parameters

• Formula: C42 H36 Mo O P2
• Calculated formula: C42 H36 Mo O P2
• SMILES: [Mo]1234567([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)C=O)[CH]1=[CH]2[CH]3=[CH]4C5[CH]6=[CH]71
• Title of publication: Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
• Authors of publication: Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1261
• a: 9.7255 ± 0.0003 Å
• b: 10.1112 ± 0.0003 Å
• c: 18.3099 ± 0.0005 Å
• α: 79.663 ± 0.01°
• β: 83.21 ± 0.02°
• γ: 70.905 ± 0.01°
• Cell volume: 1670.41 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No