Information card for entry 1569319

Structure parameters

• Formula: C162 H108 Mg3 N18 P2
• Calculated formula: C162 H108 Mg3 N18 P2
• SMILES: c1(cnccc1)P(c1cnccc1)c1cnccc1.c12=C(c3[n]4[Mg]56n2c(=C(c2ccccc2)c2[n]5c(=C(c5ccccc5)c5ccc(n65)C(=c4cc3)c3ccccc3)cc2)cc1)c1ccccc1.c12=C(c3[n]4[Mg]56n2c(=C(c2ccccc2)c2[n]5c(=C(c5ccccc5)c5ccc(n65)C(=c4cc3)c3ccccc3)cc2)cc1)c1ccccc1.c12=C(c3[n]4[Mg]56n2c(=C(c2ccccc2)c2[n]5c(=C(c5ccccc5)c5ccc(n65)C(=c4cc3)c3ccccc3)cc2)cc1)c1ccccc1.c1(cnccc1)P(c1cnccc1)c1cnccc1
• 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: 20.6368 ± 0.0012 Å
• b: 20.6368 ± 0.0012 Å
• c: 37.744 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13920.8 ± 1.4 ų
• Cell temperature: 219.9 ± 0.6 K
• Ambient diffraction temperature: 219.9 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No