Information card for entry 7132969

Structure parameters

• Formula: C32 H28 Cl2 O8
• Calculated formula: C32 H28 Cl2 O8
• SMILES: Clc1c(c2c(c1C(=O)OCC)ccc(c1ccc3c(C(=O)OCC)c(Cl)c(c3cc1)C(=O)OCC)cc2)C(=O)OCC
• Title of publication: Tuning the redox profile of the 6,6'-biazulenic platform through functionalization along its molecular axis.
• Authors of publication: Kelsey, Shaun R.; Griaznov, Georgii; Spaeth, Andrew D.; Janzen, Daron E.; Douglas, Justin T.; Thompson, Ward H.; Barybin, Mikhail V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 39
• Pages of publication: 5213 - 5216
• a: 9.951 ± 0.0008 Å
• b: 10.5842 ± 0.0009 Å
• c: 14.9945 ± 0.0012 Å
• α: 96.395 ± 0.007°
• β: 99.389 ± 0.007°
• γ: 117.914 ± 0.008°
• Cell volume: 1344.5 ± 0.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No