Information card for entry 7107777

Structure parameters

• Formula: C14 H33 Cu2 N7 O13 S2
• Calculated formula: C13 H19 Cu2 N7 O7 S2
• Title of publication: Self-assembly of unprecedented [8 + 12] Cu-metallamacrocycle-based 3D metal-organic frameworks
• Authors of publication: Zhouqing Xu; Qiang Wang; Huijun Li; Wei Meng; Yi Han; Hongwei Hou; Yaoting Fan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5736
• a: 34.4325 ± 0.0012 Å
• b: 34.4325 ± 0.0012 Å
• c: 13.0911 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13441.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No