Information card for entry 1556474

Structure parameters

• Formula: C62 H90 B4 Ce2 N20 O4
• Calculated formula: C50 H74 B4 Ce2 N20 O2
• SMILES: [BH]12n3c(cc(C)[n]3[Ce]345([n]6c(cc(n16)C)C)([n]1n2c(cc1C)C)[O]1[BH]2n6[n](c(cc6C)C)[Ce]671([n]1c(cc(C)n21)C)([n]1c(cc(C)n1[BH](n1c(cc([n]71)C)C)n1[n]6c(cc1C)C)C)[O]5[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)C
• Title of publication: Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing a Redox Non-Innocent 2,2'-Bipyridine Ligand
• Authors of publication: Ortu, F.; Zhu, H.; Boulon, M.-E.; Mills, D.P.
• Journal of publication: Inorganics
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 534 - 553
• a: 10.0579 ± 0.0004 Å
• b: 13.3606 ± 0.0006 Å
• c: 13.6905 ± 0.0007 Å
• α: 87.438 ± 0.004°
• β: 73.681 ± 0.004°
• γ: 71.869 ± 0.004°
• Cell volume: 1676.1 ± 0.14 ų
• Cell temperature: 100.01 ± 0.12 K
• Ambient diffraction temperature: 100.01 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No