Information card for entry 4319678

Structure parameters

• Formula: C38 H41 Cu N13 O7
• Calculated formula: C38 H39 Cu N13 O7
• SMILES: [Cu]1234[N](CCN(CC[N]1=Cc1[n]2c([nH]c1)c1ccccc1)CC[N]3=Cc1[n]4c([nH]c1)c1ccccc1)=Cc1nc([nH]c1)c1ccccc1.O=N(=O)[O-].O=N(=O)[O-].O.N#CC
• Title of publication: Correlation among Crystal Shape, Absolute Configuration, and Circular Dichroism Spectrum of Enantiomorphs of Tris[2-(((2-phenylimidazol-4-yl)methylidene)amino)ethyl]- aminemetal(II) Nitrate-Methanol (1/1)
• Authors of publication: Shigeyuki Nagasato; Ikuko Katsuki; Yuri Motoda; Yukinari Sunatsuki; Naohide Matsumoto; Masaaki Kojima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2534 - 2540
• a: 13.236 ± 0.003 Å
• b: 13.741 ± 0.002 Å
• c: 12.178 ± 0.002 Å
• α: 108.05 ± 0.01°
• β: 96.98 ± 0.02°
• γ: 103.49 ± 0.02°
• Cell volume: 2002.3 ± 0.7 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.0535
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 2.281
• Goodness-of-fit parameter for all reflections included in the refinement: 2.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No