Information card for entry 4114678

Structure parameters

• Formula: C106 H154 Mo2 N6 Na2 O5 P2
• Calculated formula: C106 H154 Mo2 N6 Na2 O5 P2
• SMILES: [Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(C(C)(C)C)c1cc(C)cc(C)c1)=C=[P]1(c2ccccc2)[Na]([O]2CCCC2)([O](CC)CC)[P](c2ccccc2)(=C=[Mo](N(c2cc(C)cc(C)c2)C(C)(C)C)(N(c2cc(C)cc(C)c2)C(C)(C)C)N(c2cc(C)cc(C)c2)C(C)(C)C)[Na]1([O]1CCCC1)[O](CC)CC.C(OCC)CCCOCC
• Title of publication: Methine (CH) Transfer via a Chlorine Atom Abstraction/Benzene-Elimination Strategy: Molybdenum Methylidyne Synthesis and Elaboration to a Phosphaisocyanide Complex
• Authors of publication: Theodor Agapie; Paula L. Diaconescu; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 2412 - 2413
• a: 28.027 ± 0.0019 Å
• b: 11.0543 ± 0.0007 Å
• c: 38.51 ± 0.003 Å
• α: 90°
• β: 104.785 ± 0.001°
• γ: 90°
• Cell volume: 11536.1 ± 1.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No