Information card for entry 2240084

Structure parameters

• Chemical name: (2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trihydrate
• Formula: C20 H21 Cu N7 O7
• Calculated formula: C20 H21 Cu N7 O7
• SMILES: [Cu]123(Oc4nc(nc5nc(c([n]3c45)C(=O)O1)C)N)([OH2])[n]1cccc3ccc4c([n]2ccc4)c13.O.O.O
• Title of publication: Crystal structure of (2-amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trihydrate
• Authors of publication: Baisya, Siddhartha S.; Roy, Parag S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 348 - 351
• a: 8.5399 ± 0.0017 Å
• b: 10.038 ± 0.002 Å
• c: 13.601 ± 0.003 Å
• α: 97.292 ± 0.003°
• β: 94.587 ± 0.003°
• γ: 110.999 ± 0.003°
• Cell volume: 1069.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes