Information card for entry 2237165

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>')cobalt(II) trihydrate
• Formula: C20 H21 Co N7 O7
• Calculated formula: C20 H21 Co N7 O7
• SMILES: [Co]123(OC(=O)c4[n]1c1c(nc(nc1O2)N)nc4C)([OH2])[n]1cccc2c1c1[n]3cccc1cc2.O.O.O
• Title of publication: (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>')cobalt(II) trihydrate
• Authors of publication: Baisya, Siddhartha S.; Sen, Samir; Roy, Parag S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m70 - m71
• a: 8.454 ± 0.002 Å
• b: 9.934 ± 0.003 Å
• c: 13.778 ± 0.004 Å
• α: 97.534 ± 0.004°
• β: 95.281 ± 0.004°
• γ: 110.603 ± 0.004°
• Cell volume: 1061.8 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0626
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes