Information card for entry 7062987

Structure parameters

• Formula: C25 H17 N5 O2
• Calculated formula: C25 H17 N5 O2
• SMILES: O=C(Nc1c2ccccc2cnc1)c1nc(C(=O)Nc2c3c(cccc3)cnc2)ccc1
• Title of publication: Synthesis and characterization of C2-symmetric bis(carboxamide) pincer ligands
• Authors of publication: Razuwika, Rufaro; Munro, Orde Q.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 4229 - 4244
• a: 8.7392 ± 0.0004 Å
• b: 14.6766 ± 0.0008 Å
• c: 15.2758 ± 0.0008 Å
• α: 90°
• β: 102.656 ± 0.002°
• γ: 90°
• Cell volume: 1911.7 ± 0.17 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No