Information card for entry 4003115

Structure parameters

• Common name: 3 in manuscript
• Formula: C71 H53 Cl9 O12
• Calculated formula: C71 H53 Cl9 O12
• SMILES: C12c3cc(c(cc3C(c3c1cc(c(c3)c1cc(c(cc1)OC)C=O)c1cc(c(cc1)OC)C=O)c1c2cc(c(c1)c1cc(c(cc1)OC)C=O)c1cc(c(cc1)OC)C=O)c1cc(c(cc1)OC)C=O)c1cc(c(cc1)OC)C=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Triptycene-Based Porous Metal-Assisted Salphen Organic Frameworks: Influence of the Metal Ions on Formation and Gas Sorption
• Authors of publication: Reinhard, Dennis; Zhang, Wen-Shan; Vaynzof, Yana; Rominger, Frank; Schröder, Rasmus R.; Mastalerz, Michael
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2781
• a: 11.1877 ± 0.0002 Å
• b: 13.8776 ± 0.0003 Å
• c: 23.4581 ± 0.0004 Å
• α: 76.102 ± 0.001°
• β: 85.644 ± 0.002°
• γ: 66.973 ± 0.001°
• Cell volume: 3253.08 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No