Information card for entry 7205814

Structure parameters

• Formula: C32 H36 N4 Ni4 O12
• Calculated formula: C32 H36 N4 Ni4 O12
• SMILES: c1[n]2c(C[O]34[Ni]5672[O]28Cc9[n](cccc9)[Ni]9%102([O]=C(O5)C)[O]27Cc5cccc[n]5[Ni]532([O]29Cc3[n](cccc3)[Ni]482(OC(=[O]6)C)[O]=C(O5)C)[O]=C(O%10)C)ccc1
• 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: 17.2034 ± 0.0008 Å
• b: 12.6231 ± 0.0007 Å
• c: 16.8913 ± 0.0009 Å
• α: 90°
• β: 105.234 ± 0.001°
• γ: 90°
• Cell volume: 3539.2 ± 0.3 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: 0.0362
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No