Information card for entry 4312268

Structure parameters

• Common name: p-tert.Butylcalix[4]arene chloro molybdate (IV) Tetra(ethyl)ammonium salt
• Formula: C59 H79 Cl Mo N2 O4
• Calculated formula: C59 H79 Cl Mo N2 O4
• SMILES: [Mo]123(Cl)([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.[NH+](CC)(CC)CC.Cc1ccccc1
• 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: 16.205 ± 0.001 Å
• b: 13.25 ± 0.001 Å
• c: 25.903 ± 0.001 Å
• α: 90°
• β: 102.761 ± 0.006°
• γ: 90°
• Cell volume: 5424.4 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No