Information card for entry 2300671

Structure parameters

• Formula: C40 H29 Cl Cu N6 O14
• Calculated formula: C40 H29 Cl Cu N6 O14
• SMILES: [Cu]12(Cl)([n]3cccc4c3c3[n]1cccc3cc4)[n]1cccc3c1c1[n]2cccc1cc3.N(=O)(=O)c1cc(C(=O)[O-])c(cc1)C(=O)O.N(=O)(=O)c1cc(C(=O)O)c(cc1)C(=O)O.O.O
• Title of publication: On the Hirshfeld surface for copper(II) atoms in different coordination environments
• Authors of publication: Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 1321 - 1333
• a: 10.6656 ± 0.0003 Å
• b: 12.4599 ± 0.0004 Å
• c: 14.7567 ± 0.0005 Å
• α: 98.635 ± 0.003°
• β: 101.65 ± 0.003°
• γ: 97.962 ± 0.003°
• Cell volume: 1869.79 ± 0.11 ų
• Cell temperature: 150.2 ± 0.2 K
• Ambient diffraction temperature: 150.2 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes