Information card for entry 1572539

Structure parameters

• Formula: C58 H94 Gd2 N4 O4
• Calculated formula: C58 H94 Gd2 N4 O4
• Title of publication: Stabilizing an exotic dianionic tetrazine bridge in a Ln2 metallocene
• Authors of publication: Mavragani, Niki; Kitos, Alexandros; Mansikkamäki, Akseli; Murugesu, Muralee
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 14.3222 ± 0.0004 Å
• b: 13.3614 ± 0.0003 Å
• c: 14.9998 ± 0.0004 Å
• α: 90°
• β: 94.976 ± 0.001°
• γ: 90°
• Cell volume: 2859.61 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No