Information card for entry 1506108

Structure parameters

• Formula: C48 H42 N2 O9
• Calculated formula: C48 H42 N2 O9
• SMILES: o1c2ccc1=C(c1[nH]c(cc1)C(c1cccc(c1)C(=C(C(=O)OCC)C(=O)OCC)c1[nH]c(cc1)C=2c1ccccc1)=C(C(=O)OCC)C(=O)OCC)c1ccccc1
• Title of publication: Porphyrins bearing stable meso-alkylidenyl double bonds. A new family of nonplanar porphyrinoids.
• Authors of publication: Sim, Eun-Kyung; Jeong, Seung-Doo; Yoon, Dae-Wi; Hong, Seong-Jin; Kang, Youngjin; Lee, Chang-Hee
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3355 - 3358
• a: 12.5773 ± 0.0013 Å
• b: 13.0527 ± 0.0014 Å
• c: 14.9394 ± 0.0016 Å
• α: 103.581 ± 0.002°
• β: 103.794 ± 0.002°
• γ: 113.814 ± 0.002°
• Cell volume: 2022.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No