Information card for entry 7003541

Structure parameters

• Formula: C84 H123 Ga N3 O3
• Calculated formula: C84 H123 Ga N3 O3
• SMILES: [Ga]123(Oc4c(cc(cc4[N]1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1[N]2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[N]3c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Effect of the substituents on the spin coupling between iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s. Co(iii) vs Ga(iii)
• Authors of publication: Chaudhuri, Phalguni; Wagner, Rita; Pieper, Ulrich; Biswas, Biplab; Weyhermüller, Thomas
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 10
• Pages of publication: 1286 - 1288
• a: 16.4504 ± 0.0003 Å
• b: 14.641 ± 0.0003 Å
• c: 33.8237 ± 0.0006 Å
• α: 90°
• β: 96.57 ± 0.01°
• γ: 90°
• Cell volume: 8092.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.1029
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No