Information card for entry 2300627

Structure parameters

• Formula: C32 H36 N2 O7 S
• Calculated formula: C32 H36 N2 O7 S
• Title of publication: <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing
• Authors of publication: Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 2172 - 2183
• a: 14.2061 ± 0.0004 Å
• b: 12.6581 ± 0.0003 Å
• c: 17.5097 ± 0.0004 Å
• α: 90°
• β: 113.36 ± 0.003°
• γ: 90°
• Cell volume: 2890.55 ± 0.14 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9347
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes