Information card for entry 1571909

Structure parameters

• Formula: C58 H57 Al N5 O P
• Calculated formula: C58 H57 Al N5 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Al]1234n5c6ccc5C(C5(C(c7ccc(C(c8ccc(C6(C)C)n38)(C)C)n27)(C)C)C=CC(=[N]15)N(O4)c1ccccc1)(C)C
• 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: 12.7974 ± 0.0008 Å
• b: 13.9223 ± 0.0008 Å
• c: 17.5632 ± 0.001 Å
• α: 72.594 ± 0.002°
• β: 80.317 ± 0.002°
• γ: 63.381 ± 0.002°
• Cell volume: 2667.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No