Information card for entry 4030977

Structure parameters

• Formula: C21 H14 N O P
• Calculated formula: C21 H14 N O P
• SMILES: [P@]1(=O)(C(=Cc2c1cccc2)c1ccc(cc1)C#N)c1ccccc1
• Title of publication: Comparison of 2-Arylnaphtho[2,3-b]phospholes and 2-Arylbenzo[b]phospholes: Effects of 2-Aryl Groups and Fused Arene Moieties on Their Optical and Photophysical Properties.
• Authors of publication: Matano, Yoshihiro; Motegi, Yuta; Kawatsu, Shinsuke; Kimura, Yoshifumi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5944 - 5950
• a: 12.0467 ± 0.0006 Å
• b: 6.5161 ± 0.0003 Å
• c: 12.2531 ± 0.0005 Å
• α: 90°
• β: 117.784 ± 0.002°
• γ: 90°
• Cell volume: 850.95 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No