Information card for entry 1549248

Structure parameters

• Formula: C57 H60 Cl2 N12
• Calculated formula: C57 H60 Cl2 N12
• SMILES: ClCCl.N1=Cc2cc3cc(c2)C=NCCN=Cc2cc4cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=C3)C=NCCN=Cc2cc(cc(c2)C=NCCN=C4)C=NCC1.c1(ccccc1C)C
• Title of publication: Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
• Authors of publication: McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
• Journal of publication: Faraday Discussions
• Year of publication: 2018
• a: 16.565 ± 0.004 Å
• b: 10.745 ± 0.003 Å
• c: 31.067 ± 0.008 Å
• α: 90°
• β: 92.088 ± 0.006°
• γ: 90°
• Cell volume: 5526 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1869
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No