Information card for entry 4083662

Structure parameters

• Formula: C22 H16 Br O P
• Calculated formula: C22 H16 Br O P
• SMILES: Brc1c(P(=O)(c2ccccc2)c2ccccc2)cc2cccccc12
• Title of publication: Characterization of Azulenylphosphine Derivatives. Unexpected Debromination and Its Synthetic Utility in the Preparation of 2-Substituted Azulene
• Authors of publication: Mustafizur Rahman, A. F. M.; Murafuji, Toshihiro; Shibasaki, Toshihisa; Suetake, Kouichi; Kurotobi, Kei; Sugihara, Yoshikazu; Azuma, Nagao; Mikata, Yuji
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 2971
• a: 9.984 ± 0.005 Å
• b: 9.519 ± 0.005 Å
• c: 18.881 ± 0.01 Å
• α: 90°
• β: 95.74 ± 0.002°
• γ: 90°
• Cell volume: 1785.4 ± 1.6 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No