Information card for entry 7011101

Structure parameters

• Formula: C20 H19 Br Mo N2 O2
• Calculated formula: C20 H19 Br Mo N2 O2
• SMILES: [Mo]123([n]4ccccc4c4[n]1cccc4)([CH]1=[CH]2CC=CCCC13)(C#[O])(C#[O])Br
• 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: 35.585 ± 0.005 Å
• b: 8.05 ± 0.01 Å
• c: 14.512 ± 0.003 Å
• α: 90°
• β: 112.93 ± 0.02°
• γ: 90°
• Cell volume: 3829 ± 5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0708
• Goodness-of-fit parameter for significantly intense reflections: 2.26
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No