Information card for entry 1555001

Structure parameters

• Formula: C44 H40 N4 Ni O2
• Calculated formula: C44 H40 N4 Ni O2
• SMILES: [Ni]123n4c5c6[n]1c(cc6)=C(c1n2c(c2[n]3c(=C(c4cc5)c3c(cc(cc3C)C)C)cc2)cc1C1=C(O)CC(CC1=O)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Reaction of antiaromatic porphyrinoid with active methylene compounds
• Authors of publication: Ren, Demin; Fu, Xinliang; Li, Xiaofang; Koniarz, Sebastian; Chmielewski, Piotr J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2924
• a: 19.861 ± 0.008 Å
• b: 13.383 ± 0.005 Å
• c: 18.29 ± 0.007 Å
• α: 90°
• β: 117.363 ± 0.011°
• γ: 90°
• Cell volume: 4318 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No