Information card for entry 1549249

Structure parameters

• Formula: C65 H69 Cl3 N12
• Calculated formula: C65 H69 Cl3 N12
• SMILES: ClC(Cl)Cl.N1=Cc2cc3cc(c2)/C=N/CCN=Cc2cc4cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=C4)C=NCCN=C3)C=NCC1.c1(ccccc1C)C.c1(C)ccccc1C
• 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: 10.654 ± 0.003 Å
• b: 23.151 ± 0.006 Å
• c: 25.363 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6256 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No