Information card for entry 7214640

Structure parameters

• Formula: C17 H21 Cu N3 O3
• Calculated formula: C17 H21 Cu N3 O3
• SMILES: c12ccccc1C[NH]1CC[N](C)(C)[Cu]31([n]1ccccc1C(=O)O3)O2
• Title of publication: Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation
• Authors of publication: Biswas, Apurba; Estarellas, Carolina; Frontera, Antonio; Ballester, Pablo; Drew, Michael G. B.; Gamez, Patrick; Ghosh, Ashutosh
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5854
• a: 7.3456 ± 0.0005 Å
• b: 11.2047 ± 0.0008 Å
• c: 20.0815 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No