Information card for entry 7035105

Structure parameters

• Formula: C30 H44 Co N6 O10
• Calculated formula: C30 H44 Co N6 O10
• SMILES: C(=O)N(C)C.[OH2][Co]([n]1[nH]c(c(c2ccc(cc2)C(=O)[O-])c1C)C)([n]1[nH]c(c(c2ccc(cc2)C(=O)[O-])c1C)C)([OH2])([OH2])[OH2].C(=O)N(C)C
• Title of publication: The synthesis and characterisation of coordination and hydrogen-bonded networks based on 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
• Authors of publication: Bryant, Macguire R.; Burrows, Andrew D.; Fitchett, Christopher M.; Hawes, Chris S.; Hunter, Sally O.; Keenan, Luke L.; Kelly, David J.; Kruger, Paul E.; Mahon, Mary F.; Richardson, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9269 - 9280
• a: 7.615 ± 0.0003 Å
• b: 19.807 ± 0.0007 Å
• c: 11.448 ± 0.0005 Å
• α: 90°
• β: 102.902 ± 0.002°
• γ: 90°
• Cell volume: 1683.11 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0929
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No