Information card for entry 8102016

Structure parameters

• Chemical name: (phenanthroline-N,N')-N-carbamoylmethyl-iminodiacetato-copper(II) dihydrate
• Formula: C18 H20 Cu N4 O7
• Calculated formula: C18 H20 Cu N4 O7
• SMILES: [Cu]123(OC(=O)C[N]3(CC(=O)O1)CC(=O)N)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: Crystal structure of (phenanthroline-N,N')-N-carbamoyl-methyliminodiacetato- copper(II) dihydrate, [Cu(C~6~H~8~N~2~)(C~12~H~8~N~2~)] · 2H~2~O
• Authors of publication: Cheng, M.-Q.; Ma, L.-F.; Wang, L.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 369 - 371
• a: 8.8015 ± 0.0011 Å
• b: 22.493 ± 0.003 Å
• c: 9.8854 ± 0.0012 Å
• α: 90°
• β: 97.163 ± 0.002°
• γ: 90°
• Cell volume: 1941.8 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No