Information card for entry 7017400

Structure parameters

• Formula: C105 H154 Ba Cl2 Cu4 O35
• Calculated formula: C98 H121 Ba Cl2 Cu4 O29
• Title of publication: Double template effect in [4 + 4] Schiff base macrocycle formation; an ESI-MS study.
• Authors of publication: Barreira-Fontecha, Julia; Kulmaczewski, Rafal; Ma, Xiaomei; McKee, Vickie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12040 - 12043
• a: 14.1493 ± 0.0007 Å
• b: 25.3525 ± 0.0012 Å
• c: 32.8654 ± 0.0015 Å
• α: 90°
• β: 101.836 ± 0.001°
• γ: 90°
• Cell volume: 11538.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No