Information card for entry 4035954

Structure parameters

• Formula: C57 H40 Cl2 O4 P2
• Calculated formula: C57 H40 Cl2 O4 P2
• Title of publication: Synthesis, Optical, and Redox Properties of Regioisomeric Benzoheterocycles-Fused Pyrene.
• Authors of publication: Mocanu, Anabella; Szűcs, Rózsa; Caytan, Elsa; Roisnel, Thierry; Dorcet, Vincent; Bouit, Pierre-Antoine; Nyulászi, László; Hissler, Muriel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 957 - 962
• a: 9.3936 ± 0.0008 Å
• b: 11.2389 ± 0.0011 Å
• c: 11.6385 ± 0.0011 Å
• α: 114.26 ± 0.004°
• β: 97.195 ± 0.004°
• γ: 92.441 ± 0.004°
• Cell volume: 1105.37 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No