Information card for entry 1542828

Structure parameters

• Chemical name: (<i>S</i>)-11-methylheptacosane
• Formula: C28 H58
• Calculated formula: C28 H58
• SMILES: CCCCCCCCCC[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: 16.00237 ± 0.00029 Å
• b: 7.154313 ± 0.000081 Å
• c: 12.40169 ± 0.00026 Å
• α: 90°
• β: 109.825 ± 0.0015°
• γ: 90°
• Cell volume: 1335.67 ± 0.04 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: 0.79975 Å
• Diffraction radiation type: SynchrotronID31atESRF
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No