Information card for entry 7114889

Structure parameters

• Formula: C212 H239 N26 Na Ni4 O79.5 S8
• Calculated formula: C212 H144 N26 Na Ni4 O79.5 S8
• SMILES: [n]12cccc3ccc4ccc[n]([Ni]562([n]2cccc7ccc8ccc[n]6c8c27)[n]2cccc6ccc7ccc[n]5c7c26)c4c13.[n]12cccc3ccc4ccc[n](c4c13)[Ni]132([n]2cccc4ccc5ccc[n]1c5c24)[n]1cccc2ccc4ccc[n]3c4c12.[OH2][Na]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O.O.[O-]S(=O)(=O)c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1ccc2ccc3ccc[n]4c3c2[n]1[Ni]124([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O.[n]12cccc3ccc4ccc[n](c4c13)[Ni]132([n]2cccc4ccc5ccc[n]3c5c24)[n]2cccc3ccc4ccc[n]1c4c23.O.O.O.O
• Title of publication: Engineering of porous π-stacked solids using mechanochemistry
• Authors of publication: Nichols, Peter J.; Raston, Colin L.; Steed, Jonathan W.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1062
• a: 51.747 ± 0.0008 Å
• b: 14.8734 ± 0.0003 Å
• c: 30.5036 ± 0.0006 Å
• α: 90°
• β: 102.44 ± 0.006°
• γ: 90°
• Cell volume: 22926 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No