Information card for entry 1552060

Structure parameters

• Formula: C12 H20 N4 O9.5 Zn
• Calculated formula: C12 H20 N4 O9.5 Zn
• Title of publication: Side-chain control of porosity closure in single- and multiple-peptide-based porous materials by cooperative folding
• Authors of publication: C. Marti-Gastaldo; D. Antypov; J. E. Warren; M. E. Briggs; P. A. Chater; P. V. Wiper; G. J. Miller; Y. Z. Khimyak; G. R. Darling; N. G. Berry; M. J. Rosseinsky
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 343 - 351
• a: 11.4558 ± 0.001 Å
• b: 13.0673 ± 0.001 Å
• c: 7.7695 ± 0.0006 Å
• α: 90°
• β: 126.716 ± 0.004°
• γ: 90°
• Cell volume: 932.32 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No