Information card for entry 1569314

Structure parameters

• Formula: C153 H110 Bi N15 Zn3
• Calculated formula: C153 H110 Bi N15 Zn3
• SMILES: [Bi](c1c[n]([Zn]234[n]5c6=C(c7n4c(C(=c4[n]3c(C(=c3n2c(=C(c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)ccc1)(c1ccc[n]([Zn]234[n]5c6C(=c7n2c(=C(c2ccccc2)c2[n]3c(=C(c3n4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)cc7)c2ccccc2)c1)c1ccc[n]([Zn]234n5c6=C(c7[n]2c(=C(c2n3c(C(=c3[n]4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)c2ccccc2)cc7)c2ccccc2)c1.CCCCCC
• 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: 11.5622 ± 0.0005 Å
• b: 21.0461 ± 0.0008 Å
• c: 27.9789 ± 0.0009 Å
• α: 86.862 ± 0.003°
• β: 79.147 ± 0.003°
• γ: 76.921 ± 0.003°
• Cell volume: 6512.6 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No