Information card for entry 7030021

Structure parameters

• Formula: C11 H9 N9
• Calculated formula: C11 H9 N9
• SMILES: c1cc(c2nnc(C)nn2)nc(c1)c1nnc(C)nn1
• Title of publication: Multiplying the electron storage capacity of a bis-tetrazine pincer ligand.
• Authors of publication: Benson, Christopher R.; Hui, Alice K.; Parimal, Kumar; Cook, Brian J.; Chen, Chun-Hsing; Lord, Richard L.; Flood, Amar H.; Caulton, Kenneth G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6513 - 6524
• a: 3.9077 ± 0.0004 Å
• b: 26.893 ± 0.002 Å
• c: 5.4464 ± 0.0005 Å
• α: 90°
• β: 90.622 ± 0.003°
• γ: 90°
• Cell volume: 572.33 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1814
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No