Information card for entry 4069244

Structure parameters

• Formula: C17 H21 Br5 Mo2 O6
• Calculated formula: C17 H21 Br5 Mo2 O6
• SMILES: [Mo]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[c]81CCC(=O)OCC)(C#[O])C#[O].[Mo](=O)([OH2])(Br)(Br)(Br)Br.Br
• Title of publication: Ring-Functionalized Molybdenocene Complexes
• Authors of publication: Honzíček, Jan; Mukhopadhyay, Abhik; Santos-Silva, Teresa; Romão, Maria J.; Romão, Carlos C.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2871
• a: 8.3871 ± 0.0005 Å
• b: 9.8162 ± 0.0005 Å
• c: 16.1219 ± 0.0009 Å
• α: 102.907 ± 0.002°
• β: 102.697 ± 0.002°
• γ: 97.302 ± 0.003°
• Cell volume: 1240.28 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No