Information card for entry 2237339

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(ethane-1,2-diamine- κ^2^<i>N</i>,<i>N</i>')nickel(II) dihydrate
• Formula: C10 H19 N7 Ni O6
• Calculated formula: C10 H19 N7 Ni O6
• SMILES: [Ni]123(OC(=O)c4[n]1c1c(nc4C)nc(nc1O2)N)([OH2])[NH2]CC[NH2]3.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(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) dihydrate
• Authors of publication: Baisya, Siddhartha S.; Roy, Parag S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: m99 - m100
• a: 10.406 ± 0.004 Å
• b: 14.323 ± 0.005 Å
• c: 10.45 ± 0.004 Å
• α: 90°
• β: 93.294 ± 0.006°
• γ: 90°
• Cell volume: 1554.9 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0501
• Weighted residual factors for all reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes