Information card for entry 2015132

Structure parameters

• Chemical name: (2,9-Dimethyl-1,10-phenanthroline-κ^2^,N.N')(dipicolinato- κ^3^O^2^,N,O^6^)copper(II) trihydrate
• Formula: C21 H21 Cu N3 O7
• Calculated formula: C21 H21 Cu N3 O7
• SMILES: [Cu]123([n]4c(ccc5ccc6ccc(C)[n]1c6c45)C)[n]1c(cccc1C(=O)O3)C(=O)O2.O.O.O
• Title of publication: (2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) trihydrate
• Authors of publication: Ibrahim Uçar; Ahmet Bulut; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m479 - m481
• a: 14.6634 ± 0.0012 Å
• b: 10.896 ± 0.0006 Å
• c: 13.6985 ± 0.0011 Å
• α: 90°
• β: 110.866 ± 0.006°
• γ: 90°
• Cell volume: 2045.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes