Information card for entry 2201678

Structure parameters

• Formula: C26 H28 N12 Ni O
• Calculated formula: C26 H28 N12 Ni O
• SMILES: [Ni]123([n]4c5c(nc4C[NH2]3)cccc5)([n]3c([nH]c4c3cccc4)C[NH2]1)[n]1c3c([nH]c1C[NH2]2)cccc3.C(#N)[N-]C#N.O
• Title of publication: <i>fac</i>-Bis(2-aminomethylbenzimidazole)(2-aminomethylbenzimidazolato)nickel(II) dicyanamide monohydrate
• Authors of publication: He, Yi; Kou, Hui-Zhong; Zhou, Bei Chuan; Xiong, Ming; Wang, Ru-Ji; Li, Yadong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m389 - m391
• a: 12.168 ± 0.002 Å
• b: 11.983 ± 0.002 Å
• c: 18.901 ± 0.004 Å
• α: 90°
• β: 108.43 ± 0.03°
• γ: 90°
• Cell volume: 2614.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes