Information card for entry 7248447

Structure parameters

• Chemical name: cis-Decalin (LT form refined in monoclinic SG)
• Formula: C10 H18
• Calculated formula: C10 H18
• SMILES: C12CCCCC1CCCC2
• Title of publication: Structural chemistry of decalins and perfluorodecalins
• Authors of publication: Paska, Bartłomiej; Cichowicz, Grzegorz; Rzepiński, Patryk; Cyrański, Michał Ksawery; Dobrzycki, Łukasz; Boese, Roland
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 2474 - 2490
• a: 11.925 ± 0.0015 Å
• b: 8.2439 ± 0.0011 Å
• c: 17.812 ± 0.003 Å
• α: 90°
• β: 101.364 ± 0.004°
• γ: 90°
• Cell volume: 1716.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No