Information card for entry 1550439

Structure parameters

• Common name: trans,trans,anti,trans,trans-Perhydropyrene
• Chemical name: (1,2,3,3ar,4,5,5at,6,7,8,8at,9,10,10ac,10bt,10cc)-hexadecahydropyrene
• Formula: C16 H26
• Calculated formula: C16 H26
• SMILES: C12[C@@H]3CCC[C@H]2CC[C@H]2C1[C@@H](CC3)CCC2
• Title of publication: A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data
• Authors of publication: van de Streek, Jacco; Alig, Edith; Parsons, Simon; Vella-Zarb, Liana
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 136 - 144
• a: 14.3334 ± 0.0003 Å
• b: 5.56223 ± 0.0001 Å
• c: 8.53021 ± 0.00019 Å
• α: 90°
• β: 92.0219 ± 0.0015°
• γ: 90°
• Cell volume: 679.65 ± 0.02 ų
• Cell temperature: 350 K
• Ambient diffraction temperature: 350 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor R(I) for significantly intense reflections: 0.798495
• Goodness-of-fit parameter for all reflections: 1.04883
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No