Information card for entry 7706514

Structure parameters

• Common name: poly-[tris(1,10-phenanthrolin-1-ium 1,10-phenanthroline) heptaiodide]
• Chemical name: poly-[tris(1,10-phenanthrolin-1-ium 1,10-phenanthroline) heptaiodide]
• Formula: C72 H51 I7 N12
• Calculated formula: C72 H51 I7 N12
• SMILES: [I-].[I-].[I-].[I-].[I-].[I-].[I-].n1c2c3ncccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1.n1c2c3[nH+]cccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1.[nH+]1c2c3ncccc3ccc2ccc1.n1c2c3[nH+]cccc3ccc2ccc1
• Title of publication: Molecular self-assembly of 1D infinite polyiodide helices in a phenanthrolinium salt.
• Authors of publication: Poręba, Tomasz; Swiątkowski, Marcin; Kruszyński, Rafał
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2800 - 2806
• a: 24.0054 ± 0.0003 Å
• b: 12.4116 ± 0.0002 Å
• c: 22.5277 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6712 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No