Information card for entry 1572537

Structure parameters

• Formula: C74 H98 B N4 O2 Y2
• Calculated formula: C74 H98 B N4 O2 Y2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[O]1([Y]23456789%10([c]%11([c]2([c]3([c]4([c]5%11C)C)C)C)C)([n]2c[n]3[Y]45%11%12%13%14%15%16([O]%17CCCC%17)([c]%17([c]4([c]5([c]%11([c]%12%17C)C)C)C)C)([n]3c[n]%102)[c]2([c]%16([c]%15([c]%14([c]%132C)C)C)C)C)[c]2([c]9([c]8([c]7([c]62C)C)C)C)C)CCCC1
• Title of publication: Stabilizing an exotic dianionic tetrazine bridge in a Ln₂ metallocene.
• Authors of publication: Mavragani, Niki; Kitos, Alexandros A.; Mansikkamäki, Akseli; Murugesu, Muralee
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16234 - 16242
• a: 15.2944 ± 0.0004 Å
• b: 20.2938 ± 0.0006 Å
• c: 25.559 ± 0.0009 Å
• α: 90°
• β: 96.449 ± 0.002°
• γ: 90°
• Cell volume: 7882.8 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No