Information card for entry 4318846

Structure parameters

• Common name: fac-(CO)3Mo(NCCH2CH3)[(PPh2OCH2)2-nBu4Clx], 14b
• Formula: C69.6 H83 Mo0.8 N0 O7.2 P1.6
• Calculated formula: C60.4 Mo0.8 N0.8 O7.2 P1.6
• SMILES: [Mo]1([P](OCc2cc3Cc4cccc(Cc5cc(cc(Cc6cccc(Cc(c2)c3OCCCC)c6OCCCC)c5OCCCC)CO[P]1(c1ccccc1)c1ccccc1)c4OCCCC)(c1ccccc1)c1ccccc1)([N]#CCC)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium
• Authors of publication: Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5986 - 6000
• a: 17.704 ± 0.017 Å
• b: 19.137 ± 0.018 Å
• c: 23.17 ± 0.02 Å
• α: 90 ± 0.013°
• β: 90 ± 0.016°
• γ: 102.273 ± 0.014°
• Cell volume: 7671 ± 12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2953
• Residual factor for significantly intense reflections: 0.2593
• Weighted residual factors for significantly intense reflections: 0.6642
• Weighted residual factors for all reflections included in the refinement: 0.7266
• Goodness-of-fit parameter for all reflections included in the refinement: 4.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No