Information card for entry 7706204

Structure parameters

• Formula: C25 H20 N6 O
• Calculated formula: C25 H20 N6 O
• SMILES: c1cccc([C@@H](C#N)c2c3ccccc3c([C@H](C#N)c3ccccn3)[nH]2)n1.CN(C)C=O
• Title of publication: 1,3-Bis(pyridineylidene)isoindoline: an isoindoline chelate with a stretched electronic structure.
• Authors of publication: Gaire, Sanjay; Schrage, Briana R.; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 826 - 829
• a: 12.557 ± 0.003 Å
• b: 12.557 Å
• c: 25.933 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4089.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.2387
• Residual factor for significantly intense reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.2852
• Weighted residual factors for all reflections included in the refinement: 0.3539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No