Information card for entry 1504525

Structure parameters

• Formula: C41 H30 N3 P
• Calculated formula: C41 H30 N3 P
• SMILES: p1(c2=Cc3nc(=C(c4[nH]c(C(=c5nc(C=c1c1c2CCC1)cc5)c1ccccc1)cc4)c1ccccc1)cc3)c1ccccc1
• Title of publication: Monophosphaporphyrins: oxidative pi-extension at the peripherally fused carbocycle of the phosphaporphyrin ring.
• Authors of publication: Matano, Yoshihiro; Nakashima, Makoto; Nakabuchi, Takashi; Imahori, Hiroshi; Fujishige, Shinya; Nakano, Haruyuki
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 553 - 556
• a: 17.924 ± 0.004 Å
• b: 8.0399 ± 0.0016 Å
• c: 21.091 ± 0.004 Å
• α: 90°
• β: 103.35 ± 0.004°
• γ: 90°
• Cell volume: 2957.2 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No