Information card for entry 1571908

Structure parameters

• Formula: C64 H78 Al N6 O3 P
• Calculated formula: C64 H78 Al N6 O3 P
• SMILES: [Al]1234ON(N=O)C56[N]3=C(C(c3n4c(cc3)C(c3n1c(cc3)C(c1n2c(C5(CC)CC)cc1)(CC)CC)(CC)CC)(CC)CC)C=C6.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Nitrogen monoxide and calix[4]pyrrolato aluminate: structural constraint enabled NO dimerization.
• Authors of publication: Kohl, Senta J.; Sigmund, Lukas M.; Schmitt, Manuel; Greb, Lutz
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 10803 - 10809
• a: 11.8687 ± 0.0017 Å
• b: 27.971 ± 0.004 Å
• c: 21.374 ± 0.003 Å
• α: 90°
• β: 95.254 ± 0.005°
• γ: 90°
• Cell volume: 7065.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No