Information card for entry 7706205

Structure parameters

• Formula: C44 H24 N10 Ni
• Calculated formula: C44 H24 N10 Ni
• SMILES: c1cccc2C(C#N)=C3c4ccccc4C4=C(C#N)c5cccc[n]5[Ni]56(N34)([n]12)N1C(=C(c2cccc[n]52)C#N)c2ccccc2C1=C(C#N)c1cccc[n]61
• 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: 17.9413 ± 0.0011 Å
• b: 17.9413 ± 0.0011 Å
• c: 42.212 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13587.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No