Information card for entry 7033561

Structure parameters

• Formula: C96 H180 Cu6 N28 O42 S6
• Calculated formula: C96 H180 Cu6 N28 O42 S6
• Title of publication: "3 + 1 = 6 + 2" in Cu(ii) coordination chemistry of 1H-pyrazole aza cryptands.
• Authors of publication: Pitarch-Jarque, Javier; Belda, Raquel; Lloret, Francesc; Ferrando-Soria, Jesús; Navarro, Pilar; Lopera, Alberto; García-España, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3378 - 3383
• a: 12.667 ± 0.0002 Å
• b: 13.527 ± 0.0003 Å
• c: 21.673 ± 0.0005 Å
• α: 79.75 ± 0.001°
• β: 76.055 ± 0.001°
• γ: 62.096 ± 0.001°
• Cell volume: 3175.9 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No