Information card for entry 4519008

Structure parameters

• Common name: Py-BBP
• Formula: C52 H34 Cl6 N2 O2
• Calculated formula: C52 H34 Cl6 N2 O2
• Title of publication: Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and Pyrimidylethynylated Mono- and Bis-Benzopyrans.
• Authors of publication: Mukhopadhyay, Arindam; Jindal, Swati; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 32
• Pages of publication: 21113 - 21124
• a: 8.6204 ± 0.0005 Å
• b: 9.516 ± 0.0005 Å
• c: 14.2523 ± 0.0009 Å
• α: 108.353 ± 0.002°
• β: 100.322 ± 0.002°
• γ: 94.923 ± 0.002°
• Cell volume: 1078.97 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No