Information card for entry 2300624

Structure parameters

• Formula: C32 H39 Cl N2 O6
• Calculated formula: C32 H39 Cl N2 O6
• SMILES: C(=O)(C(c1ccccc1)(c1ccccc1)O)OC1C[C@H]2[N+]3([C@H](CC2)C1)CCCC3.[Cl-].O.OC(=O)c1ccc(cc1)N
• 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: 11.6771 ± 0.0002 Å
• b: 29.1114 ± 0.0004 Å
• c: 9.36146 ± 0.00016 Å
• α: 90°
• β: 109.21 ± 0.002°
• γ: 90°
• Cell volume: 3005.11 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.0686
• Goodness-of-fit parameter for all reflections: 2.99
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes