Information card for entry 1569317

Structure parameters

• Formula: C150 H98 Bi Cl9 N15 Zn3
• Calculated formula: C150 H98 Bi Cl9 N15 Zn3
• SMILES: [Bi](c1c[n]([Zn]234n5c6C(=c7[n]4c(C(=c4n3c(=C(c3[n]2c(=C(c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)ccc1)(c1c[n]([Zn]234[n]5c6C(=c7n2c(=C(c2[n]3c(=C(c3n4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)c2ccccc2)cc7)c2ccccc2)ccc1)c1c[n]([Zn]234n5c6C(=c7[n]4c(C(=c4n3c(=C(c3[n]2c(=C(c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)ccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(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: 13.3955 ± 0.0003 Å
• b: 21.5477 ± 0.0007 Å
• c: 25.0484 ± 0.0008 Å
• α: 92.054 ± 0.003°
• β: 98.955 ± 0.002°
• γ: 94.962 ± 0.002°
• Cell volume: 7106.2 ± 0.4 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No