Information card for entry 4107999

Structure parameters

• Formula: C70 H114 Mo2 O4 P6 S4
• Calculated formula: C70 H114 Mo2 O4 P6 S4
• SMILES: [MoH2]12(Oc3c4Sc5c6O[MoH2]7(Oc8c(Sc9c(O1)c([S]2c3cc(c4)C(C)(C)C)cc(c9)C(C)(C)C)cc(cc8[S]7c6cc(c5)C(C)(C)C)C(C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Mononuclear and Dinuclear Molybdenum and Tungsten Complexes of p-tert-Butyltetrathiacalix[4]arene and p-tert-Butyltetrasulfonylcalix[4]arene: Facile Cleavage of the Calixarene Ligand Framework by Nickel
• Authors of publication: Daniela Buccella; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8617 - 8619
• a: 12.3083 ± 0.001 Å
• b: 12.379 ± 0.0011 Å
• c: 15.1786 ± 0.0013 Å
• α: 76.076 ± 0.001°
• β: 68.349 ± 0.002°
• γ: 74.949 ± 0.002°
• Cell volume: 2048.6 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No