Information card for entry 7248457

Structure parameters

• Chemical name: cis-Decalin (LT form refined in triclinic 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: 8.2635 ± 0.0009 Å
• b: 10.5367 ± 0.0009 Å
• c: 11.9622 ± 0.0012 Å
• α: 113.553 ± 0.003°
• β: 90.215 ± 0.003°
• γ: 112.692 ± 0.003°
• Cell volume: 865.38 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No