Information card for entry 4515151

Structure parameters

• Formula: C24 H18 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: 5.3076 ± 0.0002 Å
• b: 22.0688 ± 0.0009 Å
• c: 9.7098 ± 0.0004 Å
• α: 90°
• β: 103.682 ± 0.001°
• γ: 90°
• Cell volume: 1105.06 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1611
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No