Information card for entry 2006504

Structure parameters

• Common name: compound (2)
• Chemical name: Phytoporphyrin methyl ester
• Formula: C34 H36 N4 O3
• Calculated formula: C34 H36 N4 O3
• SMILES: N1=C2C(=C(C1=Cc1[nH]c(C3=C4N=C(C=c5[nH]c(=C2)c(C)c5CC)C(=C4C(=O)C3)C)c(CCC(=O)OC)c1C)C)CC
• Title of publication: Structure and Conformation of Photosynthetic Pigments and Related Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived from Chlorophyll <i>a</i>
• Authors of publication: Senge, Mathias O.; Smith, Kevin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1314 - 1318
• a: 9.703 ± 0.003 Å
• b: 11.906 ± 0.002 Å
• c: 13.685 ± 0.003 Å
• α: 99.11 ± 0.02°
• β: 107.84 ± 0.02°
• γ: 106.67 ± 0.02°
• Cell volume: 1388.1 ± 0.7 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.1985
• Weighted residual factors for significantly intense reflections: 0.1742
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No