Information card for entry 4312272

Structure parameters

• Common name: p-tert.Butylcalix[4]arene phenylimido molybdenum(IV)
• Formula: C52 H60 Mo N2 O4
• Calculated formula: C52 H60 Mo N2 O4
• SMILES: [Mo]123([N]#CC)(Oc4c5Cc6c(O3)c(Cc3c(O2)c(Cc2c(O1)c(Cc4cc(c5)C(C)(C)C)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)cc(c6)C(C)(C)C)=Nc1ccccc1
• Title of publication: The (Calix[4]arene)chloromolybdate(IV) Anion [MoCl(Calix)]-: A Convenient Entry into Molybdenum Calix[4]arene Chemistry
• Authors of publication: Udo Radius; J. Attner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8587 - 8599
• a: 18.45 ± 0.004 Å
• b: 12.621 ± 0.003 Å
• c: 20.521 ± 0.004 Å
• α: 90°
• β: 108.46 ± 0.03°
• γ: 90°
• Cell volume: 4532.6 ± 1.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No