Information card for entry 2300589

Structure parameters

• Formula: C96 H126 Mg3 N36
• Calculated formula: C32 H42 Mg0.5001 N12
• Title of publication: Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering
• Authors of publication: Niepötter, Benedikt; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 1485 - 1497
• a: 10.6769 ± 0.0005 Å
• b: 10.6769 ± 0.0005 Å
• c: 24.6539 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2433.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 3.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes