Information card for entry 7035111

Structure parameters

• Formula: C51 H43 Cu4 N10 O8
• Calculated formula: C51 H43 Cu4 N10 O8
• Title of publication: The synthesis and characterisation of coordination and hydrogen-bonded networks based on 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
• Authors of publication: Bryant, Macguire R.; Burrows, Andrew D.; Fitchett, Christopher M.; Hawes, Chris S.; Hunter, Sally O.; Keenan, Luke L.; Kelly, David J.; Kruger, Paul E.; Mahon, Mary F.; Richardson, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9269 - 9280
• a: 18.658 ± 0.004 Å
• b: 13.47 ± 0.003 Å
• c: 18.736 ± 0.004 Å
• α: 90°
• β: 92.11 ± 0.03°
• γ: 90°
• Cell volume: 4705.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.3323
• Residual factor for significantly intense reflections: 0.2556
• Weighted residual factors for significantly intense reflections: 0.5936
• Weighted residual factors for all reflections included in the refinement: 0.6441
• Goodness-of-fit parameter for all reflections included in the refinement: 2.52
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No