Information card for entry 7039163

Structure parameters

• Chemical name: 1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18, 22-hexaazabicyclo[7.7.7]tricosanezinc(II) nitrate monohydrate
• Formula: C25 H56 N8 O7 Zn
• Calculated formula: C25 H56 N8 O7 Zn
• SMILES: CC12C[NH]3CC(C)(C)C[NH]4[Zn]5673[NH](C1)CC(C[NH]6CC(C)(C4)C[NH]7CC(C[NH]5C2)(C)C)(C)C.N(=O)(=O)[O-].O.N(=O)(=O)[O-]
• Title of publication: Trigonal prismatic metal complexes: a not so rare coordination geometry?
• Authors of publication: Alcock, Leighton J.; Cavigliasso, Germán; Willis, Anthony C.; Stranger, Robert; Ralph, Stephen F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9036 - 9040
• a: 10.4071 ± 0.0002 Å
• b: 17.2603 ± 0.0004 Å
• c: 17.7437 ± 0.0004 Å
• α: 90°
• β: 105.312 ± 0.0015°
• γ: 90°
• Cell volume: 3074.15 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0319
• Weighted residual factors for all reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No