Information card for entry 1556475

Structure parameters

• Formula: C37 H52 B2 Ce N15
• Calculated formula: C37 H52 B2 Ce N15
• SMILES: [Ce]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)([n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C)N=N#N.c1(ccccc1)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: 11.2609 ± 0.0003 Å
• b: 12.5209 ± 0.0003 Å
• c: 16.7464 ± 0.0004 Å
• α: 105.035 ± 0.002°
• β: 96.314 ± 0.002°
• γ: 112.313 ± 0.003°
• Cell volume: 2051.38 ± 0.11 ų
• Cell temperature: 150.02 ± 0.11 K
• Ambient diffraction temperature: 150.02 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No