Information card for entry 4128192

Structure parameters

• Formula: C104 H134 Bk N7 O9
• Calculated formula: C104 H134 Bk N7 O9
• SMILES: [Bk]123456(N7c8c(c(cc(c8Oc8c(cc(c(c78)O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O1)(N1c2c(c(cc(c2Oc2c(cc(c(c12)O3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O4)N1c2c(c(cc(c2Oc2c(cc(c(c12)O6)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O5.c1ccccn1.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides.
• Authors of publication: Galley, Shane S.; Pattenaude, Scott A.; Gaggioli, Carlo Alberto; Qiao, Yusen; Sperling, Joseph M.; Zeller, Matthias; Pakhira, Srimanta; Mendoza-Cortes, Jose L; Schelter, Eric J.; Albrecht-Schmitt, Thomas E; Gagliardi, Laura; Bart, Suzanne C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2356 - 2366
• a: 14.433 ± 0.002 Å
• b: 26.291 ± 0.004 Å
• c: 25.768 ± 0.004 Å
• α: 90°
• β: 100.908 ± 0.004°
• γ: 90°
• Cell volume: 9601 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No