Information card for entry 7205817

Structure parameters

• Formula: C36 H48 Br4 N4 Ni4 O16
• Calculated formula: C36 H48 Br4 N4 Ni4 O16
• SMILES: c1c(ccc2C[O]34[Ni]5([n]12)([OH2])(Br)[O]12Cc6ccc(c[n]6[Ni]31([OH2])(Br)[O]13Cc6ccc(c[n]6[Ni]43([O]35Cc4ccc(c[n]4[Ni]213([OH2])Br)C(=O)OCC)([OH2])Br)C(=O)OCC)C(=O)OCC)C(=O)OCC
• 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: 17.1496 ± 0.0004 Å
• b: 17.1496 ± 0.0004 Å
• c: 16.3976 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4822.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No