Information card for entry 1565025

Structure parameters

• Formula: C24 H16 Cl2 Cu2 N10
• Calculated formula: C24 H16 Cl2 Cu2 N10
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([N](=N#N)[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([N]1=N#N)Cl)Cl
• Title of publication: Structure, DFT studies, magnetism and biological activity of bis[(µ-azido)-chloro-(1,10-phenanthroline)-copper(II)] complex
• Authors of publication: Hammud, Hassan H.; Kortz, Ulrich; Bhattacharya, Saurav; Demirdjian, Sally; Hariri, Essa; Isber, Samih; Sang Choi, Eun; Mirtamizdoust, Babak; Mroueh, Mohamad; Daher, Costantine F.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119533
• a: 7.5661 ± 0.0006 Å
• b: 14.7316 ± 0.0012 Å
• c: 10.6122 ± 0.0008 Å
• α: 90°
• β: 92.024 ± 0.004°
• γ: 90°
• Cell volume: 1182.11 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No