Information card for entry 1542831

Structure parameters

• Chemical name: (<i>S</i>)-9-methylheptacosane
• Formula: C28 H58
• Calculated formula: C28 H58
• SMILES: CCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCC)C
• Title of publication: Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization
• Authors of publication: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 490 - 497
• a: 23.4884 ± 0.0013 Å
• b: 4.93921 ± 0.0001 Å
• c: 12.33521 ± 0.00059 Å
• α: 90°
• β: 109.295 ± 0.0024°
• γ: 90°
• Cell volume: 1350.68 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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
• Diffraction radiation wavelength: 0.80105 Å
• Diffraction radiation type: SynchrotronID31atESRF
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No