Information card for entry 1543728

Structure parameters

• Chemical name: Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-κ<i>N</i>]bis(hydrogen phthalato-κ<i>O</i>)nickel(II) hexahydrate
• Formula: C44 H54 N8 Ni O20
• Calculated formula: C44 H54 N8 Ni O20
• SMILES: [Ni](OC(=O)c1ccccc1C(=O)O)(OC(=O)c1ccccc1C(=O)O)([OH2])([OH2])([n]1ccc(cc1)C(=O)NCCNC(=O)c1ccncc1)[n]1ccc(cc1)C(=O)NCCNC(=O)c1ccncc1.O.O.O.O.O.O
• Title of publication: Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-κ<i>N</i>]bis(hydrogen phthalato-κ<i>O</i>)nickel(II) hexahydrate
• Authors of publication: Beard, Torél; LaDuca, Robert L.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161167
• a: 10.2857 ± 0.0012 Å
• b: 14.325 ± 0.0017 Å
• c: 17.794 ± 0.002 Å
• α: 71.528 ± 0.001°
• β: 79.919 ± 0.001°
• γ: 72.784 ± 0.001°
• Cell volume: 2365.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0571
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes