Information card for entry 1505104

Structure parameters

• Common name: TPA-Silicalite-1
• Chemical name: catena-(octatetraconta-oxa-tricosa-silicon tetra-n-propyl-ammonium hydroxide)
• Formula: C12 H29 N O49 Si24
• Calculated formula: C12 N O49 Si24
• Title of publication: Preparation and morphology of pyramidal MFI single-crystal segments.
• Authors of publication: Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 48
• Pages of publication: 13538 - 13543
• a: 20.0578 ± 0.0004 Å
• b: 19.9466 ± 0.0004 Å
• c: 13.407 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5363.94 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No