Information card for entry 4324254

Structure parameters

• Common name: CuTMeOPP
• Chemical name: CuTMeOPP
• Formula: C48 H36 Cu N4 O4
• Calculated formula: C48 H36 Cu N4 O4
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)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: 16.972 ± 0.004 Å
• b: 14.247 ± 0.004 Å
• c: 15.643 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.5 ± 1.6 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No