Information card for entry 7214639

Structure parameters

• Formula: C17 H21 Cu N3 O3
• Calculated formula: C17 H21 Cu N3 O3
• SMILES: [n]12ccccc1C(=O)O[Cu]132[NH](Cc2c(O1)cccc2)CC[N]3(C)C
• 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: 7.3729 ± 0.0004 Å
• b: 11.2139 ± 0.0004 Å
• c: 20.1034 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.13 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No