Information card for entry 7231278

Structure parameters

• Formula: C46 H41 O16.5 Si3
• Calculated formula: C46 H40 O16.5 Si3
• Title of publication: Trisiloxane-centred metal‒organic frameworks and hydrogen bonded assemblies
• Authors of publication: Delmas, Luke C.; White, Andrew J. P.; Pugh, David; Horton, Peter N.; Coles, Simon J.; Lickiss, Paul D.; Davies, Robert P.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 32
• Pages of publication: 4541
• a: 15.1118 ± 0.0004 Å
• b: 15.4367 ± 0.0005 Å
• c: 40.6572 ± 0.0013 Å
• α: 90°
• β: 95.516 ± 0.003°
• γ: 90°
• Cell volume: 9440.4 ± 0.5 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No