Information card for entry 4025156

Structure parameters

• Formula: C41 H29 N2 O P S
• Calculated formula: C41 H29 N2 O P S
• SMILES: c12c3CCCc4c(P2(=S)c2ccccc2)cc2C=CC(n42)=C(c2oc(C(=C4n3c(c1)C=C4)c1ccccc1)cc2)c1ccccc1
• Title of publication: Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
• Authors of publication: Takashi Nakabuchi; Makoto Nakashima; Shinya Fujishige; Haruyuki Nakano; Yoshihiro Matano; Hiroshi Imahori
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 375 - 389
• a: 8.6897 ± 0.0014 Å
• b: 19.734 ± 0.003 Å
• c: 9.1977 ± 0.0015 Å
• α: 90°
• β: 94.59 ± 0.001°
• γ: 90°
• Cell volume: 1572.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No