Information card for entry 2021476

Structure parameters

• Chemical name: Bis(μ-4-nitro-1<i>H</i>-imidazol-1-ide-5-carboxylato)-κ^2^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;κ^2^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis[triaquacobalt(II)] dihydrate
• Formula: C8 H18 Co2 N6 O16
• Calculated formula: C8 H18 Co2 N6 O16
• SMILES: [Co]12(OC(=O)c3[n]1n([Co]1(OC(=O)c4[n]1n2cc4N(=O)=O)([OH2])([OH2])[OH2])cc3N(=O)=O)([OH2])([OH2])[OH2].O.O
• Title of publication: First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand
• Authors of publication: Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 8.9689 ± 0.0011 Å
• b: 6.4035 ± 0.0008 Å
• c: 16.4509 ± 0.0019 Å
• α: 90°
• β: 102.93 ± 0.002°
• γ: 90°
• Cell volume: 920.86 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0193
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes