Information card for entry 4350255

Structure parameters

• Formula: C132 H136 B2 Cl4 N16 O4 Zn3
• Calculated formula: C130 H132 B2 N16 O4 Zn3
• SMILES: [BH]12n3[n](c(cc3C)c3ccc(cc3)C(C)C)[Zn]3([n]4n1c(C)cc4c1ccc(cc1)C(C)C)([n]1n2c(C)cc1c1ccc(cc1)C(C)C)Oc1c(cc(C2=c4n5c(=C(c6[n]7[Zn]85[n]5c2ccc5=C(c2n8c(C(=c7cc6)c5cc(c6c(c5)O[Zn]57([n]8n([BH](n9[n]5c(cc9C)c5ccc(cc5)C(C)C)n5[n]7c(cc5C)c5ccc(cc5)C(C)C)c(C)cc8c5ccc(cc5)C(C)C)O6)C(C)(C)C)cc2)c2ccccc2)c2ccccc2)cc4)cc1C(C)(C)C)O3
• Title of publication: Electron spin-spin exchange coupling mediated by the porphyrin pi system.
• Authors of publication: Shultz, David A.; Mussari, Christopher P.; Ramanathan, Krishna Kumar; Kampf, Jeff W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 5752 - 5759
• a: 12.239 ± 0.002 Å
• b: 17.819 ± 0.003 Å
• c: 34.445 ± 0.007 Å
• α: 90°
• β: 97.466 ± 0.003°
• γ: 90°
• Cell volume: 7448 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No