Information card for entry 4303838

Structure parameters

• Formula: C48 H48 I N8 Na
• Calculated formula: C48 H48 I N8 Na
• SMILES: [Na]12345[N]6(CC[N]1(CC[N]2(CC[N]3(CC6)Cc1nc2ccccc2cc1)Cc1[n]5c2ccccc2cc1)Cc1nc2ccccc2cc1)Cc1[n]4c2ccccc2cc1.[I-]
• Title of publication: Asymmetric Twisting and Chirality Probing Properties of Quadruple-Stranded Helicates: Coordination Versatility and Chirality Response of Na+, Ca2+, and La3+ Complexes with Octadentate Cyclen Ligand
• Authors of publication: Hitomi Misaki; Hiroyuki Miyake; Satoshi Shinoda; Hiroshi Tsukube
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11921 - 11928
• a: 10.493 ± 0.003 Å
• b: 13.368 ± 0.004 Å
• c: 15.286 ± 0.005 Å
• α: 93.659 ± 0.007°
• β: 105.762 ± 0.007°
• γ: 96.167 ± 0.007°
• Cell volume: 2041.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No