Information card for entry 7205813

Structure parameters

• Formula: C12 H18 Br2 N2 Ni O4
• Calculated formula: C12 H18 Br2 N2 Ni O4
• SMILES: c1cccc2[n]1[Ni]1([OH]C2)([OH2])([n]2ccccc2C[OH]1)[OH2].[Br-].[Br-]
• Title of publication: Nuclearity growth towards Ni(ii) cubane in self-assembly with 2-hydroxymethyl pyridine (hmpH) and 5-ethoxycarbonyl-2-hydroxymethyl pyridine (5-ehmpH)
• Authors of publication: Zhang, Wen-Hua; Sulaiman, Norlela Binte; Tio, P. X. Shaun; Hor, T. S. Andy
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2915
• a: 20.5097 ± 0.0016 Å
• b: 7.9119 ± 0.0006 Å
• c: 12.3903 ± 0.001 Å
• α: 90°
• β: 123.334 ± 0.001°
• γ: 90°
• Cell volume: 1679.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No