Information card for entry 4324255

Structure parameters

• Common name: TMeOPP
• Chemical name: TMeOPP
• Formula: C48 H38 N4 O4
• Calculated formula: C48 H38 N4 O4
• SMILES: c12=C(c3nc(=C(c4ccc([nH]4)C(=c4ccc(n4)C(=c(cc1)[nH]2)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1
• Title of publication: Saddle Distortion of a Sterically Unhindered Porphyrin Ring in a Copper Porphyrin with Electron-Donating Substituents
• Authors of publication: Wentong Chen; Mohamed E. El-Khouly; Shunichi Fukuzumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 671 - 678
• a: 9.86 ± 0.005 Å
• b: 13.9285 ± 0.0015 Å
• c: 17.35 ± 0.007 Å
• α: 90°
• β: 116.33 ± 0.002°
• γ: 90°
• Cell volume: 2135.6 ± 1.4 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No