Information card for entry 7216260

Structure parameters

• Formula: C4.4 O48 Si24
• Calculated formula: C4.396 O48 Si24
• Title of publication: Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
• Authors of publication: Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 15839 - 15845
• a: 13.455 ± 0.003 Å
• b: 20.19 ± 0.004 Å
• c: 19.95 ± 0.004 Å
• α: 90°
• β: 90.16 ± 0.03°
• γ: 90°
• Cell volume: 5419.5 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1963
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No