Information card for entry 4115067

Structure parameters

• Formula: C109 H129 B2 Cl6 N13 O4 Zn2
• Calculated formula: C109 H129 B2 Cl6 N13 O4 Zn2
• SMILES: [Zn]123(Oc4c(O1)c(cc(c4)c1cc(N(C)C)cc(c4cc(c5O[Zn]67(Oc5c4)[n]4n([BH](n5[n]6c(cc5C)c5ccc(cc5)C(C)C)n5[n]7c(cc5C)c5ccc(cc5)C(C)C)c(cc4c4ccc(cc4)C(C)C)C)C(C)(C)C)c1)C(C)(C)C)[n]1n([BH](n4[n]2c(cc4C)c2ccc(cc2)C(C)C)n2[n]3c(cc2C)c2ccc(cc2)C(C)C)c(cc1c1ccc(cc1)C(C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 12.432 ± 0.003 Å
• b: 13.006 ± 0.003 Å
• c: 33.338 ± 0.007 Å
• α: 97.952 ± 0.01°
• β: 94.198 ± 0.011°
• γ: 97.345 ± 0.014°
• Cell volume: 5272 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2594
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.2772
• Weighted residual factors for all reflections included in the refinement: 0.3338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.477
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No