Information card for entry 2107633

Structure parameters

• Formula: C21 H27 Cl N2
• Calculated formula: C21 H27 Cl N2
• Title of publication: An insight into real and average structure from diffuse X-ray scattering ‒ a case study
• Authors of publication: Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 571 - 583
• a: 20.275 ± 0.0008 Å
• b: 20.275 ± 0.0008 Å
• c: 5.0989 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.03 ± 0.14 ų
• Cell temperature: 296.2 ± 0.2 K
• Ambient diffraction temperature: 296.2 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes