Information card for entry 1542827

Structure parameters

• Chemical name: (<i>S</i>)-13-methylnonacosane
• Formula: C30 H62
• Calculated formula: C30 H62
• SMILES: CCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)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: 18.43381 ± 0.00043 Å
• b: 7.175975 ± 0.000086 Å
• c: 11.02071 ± 0.00026 Å
• α: 90°
• β: 101.974 ± 0.0028°
• γ: 90°
• Cell volume: 1426.1 ± 0.05 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