Information card for entry 7117223

Structure parameters

• Formula: C62 H42 N6 Ni2 O18
• Calculated formula: C62 H42 N6 Ni2 O18
• SMILES: C12c3cc(ccc3c3nc(ccc3)c3ccc(cc3C3=[O][Ni]45([n]6ccc(cc6)c6ccncc6)(O1)[O]=C1c6cc(ccc6c6nc(ccc6)c6c(cc(cc6)C(=O)O)C(=[O][Ni]5([O]=2)([n]2ccc(cc2)c2ccncc2)(O1)O3)O4)C(=O)O)C(=O)O)C(=O)O.O.O
• Title of publication: A new surfactant-introduction strategy for separating the pure single-phase of metal-organic frameworks
• Authors of publication: Jun Zhao; Yenan Wang; Wenwen Dong; Yapan Wu; Dongsheng Li; Bin Liu; Qichun Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9479
• a: 13.142 ± 0.006 Å
• b: 12.337 ± 0.005 Å
• c: 17.656 ± 0.008 Å
• α: 90°
• β: 108.519 ± 0.009°
• γ: 90°
• Cell volume: 2714 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No