Information card for entry 7241928

Structure parameters

• Formula: C5 H12
• Calculated formula: C5 H12
• Title of publication: Pressure-induced phase separation of miscible liquids: 1 : 1 n-pentane/iso-pentane
• Authors of publication: Liu, X.; Pulham, C. R.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 47
• Pages of publication: 8251 - 8255
• a: 3.7996 ± 0.0007 Å
• b: 8.2477 ± 0.0013 Å
• c: 14.205 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 445.16 ± 0.17 ų
• Cell temperature: 275.2 K
• Ambient diffraction temperature: 275.2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No