Information card for entry 8105712

Structure parameters

• Formula: C27 H27 Cu N3 O7
• Calculated formula: C27 H27 Cu N3 O7
• SMILES: C1C(=O)O[Cu]23([N]1(CC(=O)O3)Cc1cccc3c1cccc3)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O
• Title of publication: Crystal structure of (2,2′-((naphthalen-1-ylmethyl)azanediyl)diacetato-κ3 N,O,O′)-(1,10-phenanthroline-κ2 N,N′)-copper(II) trihydrate, CuC27H27N3O7
• Authors of publication: Xu, Xingman; Sun, Renqiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 417 - 419
• a: 22.9142 ± 0.0018 Å
• b: 7.3271 ± 0.0006 Å
• c: 14.7386 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2474.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No