Information card for entry 4334804

Structure parameters

• Formula: C68 H89 Mo N4 O4
• Calculated formula: C68 H89 Mo N4 O4
• SMILES: [Mo]12345(Oc6c(cc(cc6N2c2ccccc2N3c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N4c1ccccc1N5c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Heptacoordinated Molybdenum(VI) Complexes of Phenylenediamine Bis(phenolate): A Stable Molybdenum Amidophenoxide Radical
• Authors of publication: Mikko M. Hänninen; Petriina Paturi; Heikki M. Tuononen; Reijo Sillanpää; Ari Lehtonen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5714 - 5721
• a: 30.4051 ± 0.0003 Å
• b: 18.9197 ± 0.0002 Å
• c: 45.7404 ± 0.0005 Å
• α: 90°
• β: 104.226 ± 0.001°
• γ: 90°
• Cell volume: 25505.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No