Information card for entry 1569311

Structure parameters

• Formula: C164 H110 Bi2 Cl6 Mg3 N18
• Calculated formula: C164 H110 Bi2 Cl6 Mg3 N18
• SMILES: c1(cnccc1)[Bi](c1cnccc1)c1cnccc1.c12=C(c3n4[Mg]56n7c(=C(c(cc1)[n]25)c1ccccc1)ccc7=C(c1ccccc1)c1ccc(=C(c2ccccc2)c4cc3)[n]61)c1ccccc1.C(Cl)(Cl)Cl.c12=C(c3n4[Mg]56n7c(=C(c(cc1)[n]25)c1ccccc1)ccc7=C(c1ccccc1)c1ccc(=C(c2ccccc2)c4cc3)[n]61)c1ccccc1.c12=C(c3n4[Mg]56n7c(=C(c(cc1)[n]25)c1ccccc1)ccc7=C(c1ccccc1)c1ccc(=C(c2ccccc2)c4cc3)[n]61)c1ccccc1.c1(cnccc1)[Bi](c1cnccc1)c1cnccc1.C(Cl)(Cl)Cl
• Title of publication: Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers.
• Authors of publication: García-Romero, Álvaro; Miguel, Daniel; Wright, Dominic S.; Álvarez, Celedonio M; García-Rodríguez, Raúl
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6522 - 6530
• a: 20.9744 ± 0.0006 Å
• b: 20.9744 ± 0.0006 Å
• c: 37.5959 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14323.5 ± 0.8 ų
• Cell temperature: 219.9 ± 0.4 K
• Ambient diffraction temperature: 219.9 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No