Information card for entry 4107337

Structure parameters

• Formula: C42 H53 Cl Mo N2 O2
• Calculated formula: C42 H53 Cl Mo N2 O2
• SMILES: [NH](C)([Mo]12(Cl)(c3c(cccc3c3c(c(ccc3)C(C)(C)C)O2)c2c(c(ccc2)C(C)(C)C)O1)[NH](C)C)C.c1ccccc1.c1ccccc1
• Title of publication: Synthesis, Characterization, and Reactivity of a d2, Mo(IV) Complex Supported by a New OCO-Trianionic Pincer Ligand
• Authors of publication: Soumya Sarkar; Adam R. Carlson; Melanie K. Veige; Joseph M. Falkowski; Khalil A. Abboud; Adam S. Veige
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1116 - 1117
• a: 10.4875 ± 0.0008 Å
• b: 17.2088 ± 0.0013 Å
• c: 21.1554 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3818.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No