Information card for entry 7123268

Structure parameters

• Common name: QYJ-1
• Formula: C38 H44 Se2
• Calculated formula: C38 H44 Se2
• Title of publication: Cyclopenta[b]thiopyran and Cyclopenta[b]selenopyran Based Heteroarenes: Electronic Communication Between S- and/or Se-Fused Aromatics
• Authors of publication: Qiao, Yanjun; Lu, Yifan; Chen, Weinan; Chen, Yijing; Baumgarten, Martin; Zhou, Gang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.0411 ± 0.0003 Å
• b: 9.2861 ± 0.0005 Å
• c: 17.3658 ± 0.001 Å
• α: 78.341 ± 0.002°
• β: 88.254 ± 0.002°
• γ: 80.527 ± 0.002°
• Cell volume: 785.3 ± 0.08 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No