Information card for entry 4129100

Structure parameters

• Formula: C72 H36 Cl2 Cu2 O12 P4
• Calculated formula: C72 H36 Cl2 Cu2 O12 P4
• SMILES: c12c3cccc1Oc1c4[P]2(c2c(O3)cccc2Oc4ccc1)[Cu]1([P]23c4c5Oc6c3c(Oc3c2c(Oc4ccc5)ccc3)ccc6)[Cl][Cu]([P]23c4c5cccc4Oc4c2c(Oc2c3c(O5)ccc2)ccc4)([P]23c4c5Oc6c2c(Oc2c3c(Oc4ccc5)ccc2)ccc6)[Cl]1
• Title of publication: Building Large Structures with Curved Aromatic Surfaces by Complexing Metals with Phosphangulene.
• Authors of publication: Heskia, Alice; Maris, Thierry; Aguiar, Pedro M.; Wuest, James D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 12.1132 ± 0.0003 Å
• b: 13.9653 ± 0.0003 Å
• c: 18.1189 ± 0.0004 Å
• α: 90°
• β: 107.042 ± 0.001°
• γ: 90°
• Cell volume: 2930.49 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0293
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No