Information card for entry 7123060

Structure parameters

• Formula: C34 H49 Cl6 N2 O2 P
• Calculated formula: C34 H49 Cl6 N2 O2 P
• Title of publication: Nucleophilic addition of phosphorus(iii) derivatives to squaraines: colorimetric detection of transition metal-mediated or thermal reversion
• Authors of publication: Bacher, Emily P.; Lepore, Antonio J.; Pena-Romero, Deisy; Smith, Bradley D.; Ashfeld, Brandon L.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.7361 ± 0.0009 Å
• b: 17.3444 ± 0.0012 Å
• c: 17.9512 ± 0.0012 Å
• α: 90°
• β: 99.455 ± 0.001°
• γ: 90°
• Cell volume: 3911.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No