Information card for entry 7713366

Structure parameters

• Formula: C343 H510.5 Cu16 N25.5 O68
• Calculated formula: C301 H404 Cu16 N11.5 O52
• Title of publication: A bis-calix[4]arene-supported [CuII16] cage.
• Authors of publication: Wilson, Lucinda R. B.; Coletta, Marco; Singh, Mukesh K.; Teat, Simon J.; Brookfield, Adam; Shanmugam, Muralidharan; McInnes, Eric J. L.; Piligkos, Stergios; Dalgarno, Scott J.; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 26
• Pages of publication: 8956 - 8963
• a: 21.4369 ± 0.0009 Å
• b: 21.9078 ± 0.0009 Å
• c: 22.066 ± 0.0009 Å
• α: 105.596 ± 0.003°
• β: 111.468 ± 0.002°
• γ: 95.527 ± 0.003°
• Cell volume: 9067.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No