Information card for entry 7013775

Structure parameters

• Formula: C42 H72 Cl3 F6 Mo2 O P
• Calculated formula: C42 H72 Cl3 F6 Mo2 O P
• SMILES: [Mo]12345678([Cl][Mo]9%10%11%12%13%14([Cl]1)([Cl]2)[c]1([cH]9[cH]%14[c]%13([cH]%12[c]%11([cH]%101)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]3[cH]8[c]7([cH]6[c]5([cH]41)C(C)(C)C)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands.
• Authors of publication: Tamm, Matthias; Bannenberg, Thomas; Fröhlich, Roland; Grimme, Stefan; Gerenkamp, Mareike
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 482 - 491
• a: 10.434 ± 0.001 Å
• b: 11.383 ± 0.001 Å
• c: 11.741 ± 0.001 Å
• α: 96.29 ± 0.01°
• β: 99.85 ± 0.01°
• γ: 117.96 ± 0.01°
• Cell volume: 1184.4 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No