Information card for entry 1550266

Structure parameters

• Formula: C72 H36 Cu1.5 N6 O26 Zr6
• Calculated formula: C72 H36 Cu1.5 N6 O26 Zr6
• Title of publication: A Concentrated Array of Copper Porphyrin Candidate Qubits
• Authors of publication: Yu, Chung Jui; Krzyaniak, Matthew D.; Fataftah, Majed S.; Wasielewski, Michael R.; Freedman, Danna
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 38.452 ± 0.0007 Å
• b: 38.452 ± 0.0007 Å
• c: 38.452 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 56853.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.3322
• Weighted residual factors for all reflections included in the refinement: 0.3549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No