Information card for entry 2239584

Structure parameters

• Chemical name: Bis[tris(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)] diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) hexabromide dihydrate
• Formula: C24 H88 Br6 N16 Ni3 O4
• Calculated formula: C24 H88 Br6 N16 Ni3 O4
• SMILES: C1CC[NH2][Ni]23([NH2]1)([NH2]CCC[NH2]3)[NH2]CCC[NH2]2.[OH2][Ni]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)[OH2].O.[Br-].[Br-].[Br-].C1CC[NH2][Ni]23([NH2]1)([NH2]CCC[NH2]2)[NH2]CCC[NH2]3.O.[Br-].[Br-].[Br-]
• Title of publication: Bis[tris(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)] diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) hexabromide dihydrate
• Authors of publication: Yangui, Aymen; Rekik, Walid; Elleuch, Slim; Abid, Younes
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: m227 - m228
• a: 8.76 ± 0.005 Å
• b: 13.327 ± 0.005 Å
• c: 13.387 ± 0.005 Å
• α: 107.774 ± 0.005°
• β: 109.045 ± 0.005°
• γ: 99.504 ± 0.005°
• Cell volume: 1344.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes