Information card for entry 2237642

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^)(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) dihydrate
• Formula: C13 H21 N9 Ni O5
• Calculated formula: C13 H21 N9 Ni O5
• SMILES: [Ni]123(OC(=O)c4[n]1c1c(nc4C)nc(nc1O2)N)([NH2]CC[NH2]3)[n]1c[nH]cc1.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^)(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)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: 4
• Pages of publication: m193 - m194
• a: 13.484 ± 0.002 Å
• b: 8.8741 ± 0.0015 Å
• c: 29.959 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3584.8 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes