Information card for entry 4512216

Structure parameters

• Formula: C23 H22 Cu3 N6 O7
• Calculated formula: C23 H17 Cu3 N6 O7
• Title of publication: Designing Functional Metal‒Organic Frameworks by Imparting a Hexanuclear Copper-Based Secondary Building Unit Specific Properties: Structural Correlation With Magnetic and Photocatalytic Activity
• Authors of publication: Bala, Sukhen; Bhattacharya, Sudeshna; Goswami, Arijit; Adhikary, Amit; Konar, Sanjit; Mondal, Raju
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6391
• a: 10.4498 ± 0.0008 Å
• b: 27.907 ± 0.002 Å
• c: 13.7828 ± 0.0011 Å
• α: 90°
• β: 107.875 ± 0.002°
• γ: 90°
• Cell volume: 3825.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1515
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No