Information card for entry 2241002

Structure parameters

• Formula: C20 H21 N7 O7 Zn
• Calculated formula: C20 H21 N7 O7 Zn
• SMILES: [Zn]123(OC(=O)c4[n]1c1c(nc4C)nc(nc1O2)N)([OH2])[n]1cccc2c1c1[n]3cccc1cc2.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>')zinc trihydrate
• Authors of publication: Baisya, Siddhartha S.; Ghosh, Baidyanath; Roy, Parag S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: m162 - m163
• a: 8.4819 ± 0.0007 Å
• b: 9.9573 ± 0.0009 Å
• c: 13.7257 ± 0.0012 Å
• α: 97.667 ± 0.001°
• β: 95.243 ± 0.001°
• γ: 110.716 ± 0.001°
• Cell volume: 1062.51 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0421
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9418
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes