Information card for entry 7205818

Structure parameters

• Formula: C44 H56 N4 Ni4 O22
• Calculated formula: C44 H56 N4 Ni4 O22
• SMILES: c1c(ccc2C[O]34[Ni]56([n]12)([O]12Cc7[n](cc(cc7)C(=O)OCC)[Ni]31([O]=C(O5)C)([OH2])[O]13Cc5[n](cc(cc5)C(=O)OCC)[Ni]523([O]26Cc3ccc(c[n]3[Ni]412([O]=C(O5)C)OC(=O)C)C(=O)OCC)[OH2])OC(=O)C)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: 18.0337 ± 0.0019 Å
• b: 20.674 ± 0.002 Å
• c: 14.831 ± 0.0016 Å
• α: 90°
• β: 109.676 ± 0.002°
• γ: 90°
• Cell volume: 5206.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No