Information card for entry 4067691

Structure parameters

• Formula: C43 H38 Mo O2 P2
• Calculated formula: C43 H38 Mo O2 P2
• SMILES: [Mo]1234567([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)C(=O)OC)[CH]1=[CH]7C6[CH]5=[CH]4[CH]3=[CH]21
• 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: 21.834 ± 0.002 Å
• b: 9.409 ± 0.001 Å
• c: 17.5983 ± 0.0019 Å
• α: 90°
• β: 109.75 ± 0.03°
• γ: 90°
• Cell volume: 3402.7 ± 0.9 ų
• 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