Information card for entry 4123320

Structure parameters

• Formula: C53.12 H31.25 Cl4.25 N3
• Calculated formula: C53.125 H31.25 Cl4.25 N3
• Title of publication: Highly Strained Nonclassical Nanotube End-caps. A Single-Step Solution Synthesis from Strain-Free, Non-Macrocyclic Precursors.
• Authors of publication: Myśliwiec, Damian; Kondratowicz, Mateusz; Lis, Tadeusz; Chmielewski, Piotr J.; Stępień, Marcin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1643 - 1649
• a: 72.75 ± 0.04 Å
• b: 11.847 ± 0.005 Å
• c: 19.475 ± 0.009 Å
• α: 90°
• β: 104.59 ± 0.05°
• γ: 90°
• Cell volume: 16244 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.3452
• Residual factor for significantly intense reflections: 0.1988
• Weighted residual factors for significantly intense reflections: 0.3894
• Weighted residual factors for all reflections included in the refinement: 0.467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No