Information card for entry 7056463

Structure parameters

• Formula: C14 H12 N3 O2.5
• Calculated formula: C14 H12 N3 O2.5
• SMILES: O=N(=O)c1ccc(Cn2cnc3ccccc23)cc1.O
• Title of publication: A Convenient, Efficient and Reusable N-Heterocyclic Carbene–Palladium(II) Based Catalyst Supported on Magnetite for Suzuki–Miyaura and Mizoroki–Heck Cross-Coupling Reactions
• Authors of publication: Patil, Siddappa A.; Kandathil, Vishal; Fahlman, Bradley; S, Sasidhar B; Patil, Shivaputra
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9531 - 9545
• a: 7.4948 ± 0.0018 Å
• b: 10.427 ± 0.002 Å
• c: 32.549 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.6 ± 1 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No