Information card for entry 2211406

Structure parameters

• Chemical name: Diaquaazido(3,5-diaminobenzoato-κN)(1,10-phenanthroline-κ^2^N,N')zinc(II) monohydrate
• Formula: C19 H21 N7 O5 Zn
• Calculated formula: C19 H21 N7 O5 Zn
• SMILES: [Zn]1([n]2cccc3ccc4ccc[n]1c4c23)(N=N#N)([NH2]c1cc(cc(c1)N)C(=O)[O-])([OH2])[OH2].O
• Title of publication: Diaquaazido(3,5-diaminobenzoato-κ<i>N</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) monohydrate
• Authors of publication: Ming-Xing Li; Hong-Jian Zhao; Min Shao; Zhi-Xin Miao; Shou-Rong Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3165 - m3166
• a: 7.8039 ± 0.0001 Å
• b: 10.172 ± 0.0002 Å
• c: 13.4728 ± 0.0002 Å
• α: 81.959 ± 0.001°
• β: 85.029 ± 0.001°
• γ: 77.786 ± 0.001°
• Cell volume: 1033.2 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes