Information card for entry 2311270

Structure parameters

• Formula: C27 H48
• Calculated formula: C27 H48
• SMILES: C[C@]12CC[C@@H]3[C@]4(CCCC[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C
• Title of publication: Use of intensity quotients and differences in absolute structure refinement.
• Authors of publication: Parsons, Simon; Flack, Howard D.; Wagner, Trixie
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 3
• Pages of publication: 249 - 259
• a: 11.375 ± 0.003 Å
• b: 10.878 ± 0.003 Å
• c: 19.501 ± 0.003 Å
• α: 90°
• β: 104.237 ± 0.011°
• γ: 90°
• Cell volume: 2338.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No