Information card for entry 7013772

Structure parameters

• Formula: C34 H55 B2 F8 Mo O2
• Calculated formula: C34 H55 B2 F8 Mo O2
• SMILES: [Mo]123456789%10%11([c]%12([cH]1[c]2([cH]3[c]4([cH]5[cH]6%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]7[c]8([cH]9[c]%10([cH]%111)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C
• 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: 16.707 ± 0.001 Å
• b: 15.551 ± 0.001 Å
• c: 14.453 ± 0.001 Å
• α: 90°
• β: 91.74 ± 0.01°
• γ: 90°
• Cell volume: 3753.3 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No