Information card for entry 7007282

Structure parameters

• Formula: C53 H79 Mo O12
• Calculated formula: C53 H79 Mo O12
• SMILES: [Mo]123456789%10([c]%11([cH]1[c]2([cH]3[c]4([cH]5%11)C(C)C)C(C)C)C(C)C)[c]1([cH]6[c]7([cH]8[c]9([cH]1%10)C(C)C)C(C)C)C(C)C.O=C(OC)C1=C(C(=C(C1=C([O-])OC)C(=O)OC)C(=O)OC)C(=O)OC.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of chromium(0) and molybdenum(0) bis (eta(6)-arene) derivatives and their monoelectronic oxidation to [M(eta(6)-arene)(2)](+) cations.
• Authors of publication: Calucci, Lucia; Cloke, F Geoffrey N; Englert, Ulli; Hitchcock, Peter B.; Pampaloni, Guido; Pinzino, Calogero; Puccini, Filippo; Volpe, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 35
• Pages of publication: 4228 - 4234
• a: 11.6201 ± 0.0005 Å
• b: 12.7552 ± 0.0005 Å
• c: 18.5897 ± 0.0007 Å
• α: 75.82 ± 0.002°
• β: 84.673 ± 0.002°
• γ: 76.999 ± 0.002°
• Cell volume: 2600.8 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No