Information card for entry 1569320

Structure parameters

• Formula: C150 H99 Cl11 N15 Sb Zn3
• Calculated formula: C150 H99 Cl11 N15 Sb Zn3
• SMILES: [Sb](Cl)(Cl)(c1c[n]([Zn]234n5c6=C(c7[n]2c(=C(c2n3c(C(=c3[n]4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)c2ccccc2)cc7)c2ccccc2)ccc1)(c1c[n]([Zn]234[n]5c6C(=c7n4c(=C(c4[n]3c(=C(c3n2c(C(=c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)ccc1)c1c[n]([Zn]234n5c6=C(c7ccccc7)c7[n]4c(=C(c4n3c(C(=c3[n]2c(C(=c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)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: 13.5059 ± 0.0004 Å
• b: 16.2547 ± 0.0004 Å
• c: 30.3809 ± 0.0008 Å
• α: 95.529 ± 0.002°
• β: 93.028 ± 0.002°
• γ: 90.23 ± 0.002°
• Cell volume: 6629.1 ± 0.3 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 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: 0.0799
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No