Information card for entry 7134580

Structure parameters

• Formula: C44 H31 Cl2 O P
• Calculated formula: C44 H31 Cl2 O P
• Title of publication: Unexpected cyclization of β-(hydroxymethyl)phosphole into 1-phospha-1,6a-dihydrophosphapentalene: a fused 1,3-butadiene-based luminophore
• Authors of publication: Higashino, Tomohiro; Minobe, Riku; Machino, Tomoya; Imahori, Hiroshi
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 52
• Pages of publication: 9420 - 9423
• a: 8.9149 ± 0.0003 Å
• b: 12.5272 ± 0.0003 Å
• c: 15.9069 ± 0.0005 Å
• α: 104.806 ± 0.003°
• β: 90.682 ± 0.003°
• γ: 96.21 ± 0.003°
• Cell volume: 1705.95 ± 0.09 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No