Information card for entry 1551330

Structure parameters

• Formula: C72 H84 N12
• Calculated formula: C72 H84 N12
• SMILES: N1=Cc2cc3cc(c2)C=N[C@H]2[C@H](N=Cc4cc5cc(c4)C=N[C@@H]4CCCC[C@H]4N=Cc4cc(cc(c4)C=N[C@H]4[C@H](N=C3)CCCC4)C=N[C@@H]3CCCC[C@H]3N=Cc3cc(cc(c3)C=N[C@H]3[C@H]1CCCC3)C=N[C@@H]1CCCC[C@H]1N=C5)CCCC2
• Title of publication: Trapping virtual pores by crystal retro-engineering
• Authors of publication: Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 153 - 159
• a: 33.883 ± 0.008 Å
• b: 20.467 ± 0.005 Å
• c: 25.712 ± 0.006 Å
• α: 90°
• β: 95.249 ± 0.008°
• γ: 90°
• Cell volume: 17756 ± 7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No