Information card for entry 7011102

Structure parameters

• Formula: C36 H35 Br Mo O2 P2
• Calculated formula: C36 H35 Br Mo O2 P2
• SMILES: [Mo]123([CH]4=[CH]1CC=CCCC24)(C#[O])(C#[O])(Br)[P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and reactions of the cyclooctadienylmolybdenum complexes [MoBr(CO)2(NCMe)2(η3-C8H11)] (η3-C8H11= 1‒3-η:4,5-C8H11 or 1‒3-η:5,6-C8H11)
• Authors of publication: Dale M. Spencer; Roy L. Beddoes; Rasika K. Dissanayake; Madeleine Helliwell; Mark W. Whiteley
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1009 - 1019
• a: 11.437 ± 0.006 Å
• b: 13.228 ± 0.005 Å
• c: 11.236 ± 0.007 Å
• α: 103.66 ± 0.04°
• β: 103.62 ± 0.05°
• γ: 76.43 ± 0.04°
• Cell volume: 1576.2 ± 1.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0406
• Goodness-of-fit parameter for significantly intense reflections: 1.219
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No