Information card for entry 4515150

Structure parameters

• Formula: C24 H20 Cu N6 O2
• Calculated formula: C24 H20 Cu N6 O2
• SMILES: [Cu]12([N](=NN(O1)c1ccccc1)c1ccccc1)ON(N=[N]2c1ccccc1)c1ccccc1
• Title of publication: Supramolecular Similarity in Polymorphs: Use of Similarity Indices (I^X).
• Authors of publication: Salbego, Paulo R. S.; Bender, Caroline R.; Orlando, Tainára; Moraes, Guilherme A.; Copetti, João P P; Weimer, Gustavo H.; Bonacorso, Helio G.; Zanatta, Nilo; Hoerner, Manfredo; Martins, Marcos A. P.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 9697 - 9709
• a: 6.95 ± 0.008 Å
• b: 12.601 ± 0.01 Å
• c: 13.48 ± 0.013 Å
• α: 69.33 ± 0.03°
• β: 83.01 ± 0.04°
• γ: 83.13 ± 0.06°
• Cell volume: 1092.6 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No