Information card for entry 4115069

Structure parameters

• Formula: C106 H121 B2 Cl4 N13 O6 Zn2
• Calculated formula: C106 H121 B2 Cl4 N13 O6 Zn2
• SMILES: [Zn]123(Oc4cc(cc(c4O1)C(C)(C)C)c1cc(c4cc(c5O[Zn]67(Oc5c4)[n]4n(c(C)cc4c4ccc(cc4)C(C)C)[BH](n4[n]6c(cc4C)c4ccc(cc4)C(C)C)n4[n]7c(cc4C)c4ccc(cc4)C(C)C)C(C)(C)C)cc(N(=O)=O)c1)[n]1n(c(C)cc1c1ccc(cc1)C(C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C.ClCCl.ClCCl
• Title of publication: Singlet-Triplet Gap in Triplet Ground-State Biradicals Is Modulated by Substituent Effects
• Authors of publication: David A. Shultz; Scot H. Bodnar; Hyoyoung Lee; Jeff W. Kampf; Christopher D. Incarvito; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10054 - 10061
• a: 12.46 ± 0.002 Å
• b: 13.048 ± 0.002 Å
• c: 33.278 ± 0.006 Å
• α: 97.901 ± 0.003°
• β: 95.124 ± 0.003°
• γ: 97.495 ± 0.003°
• Cell volume: 5281.4 ± 1.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.3197
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No