Information card for entry 2209651

Structure parameters

• Chemical name: {5-[4'-(2,2,5,5-Tetramethyl-3-pyrroline-1-oxyl-3-carbonyl)biphenyl-4-ylethynyl]- 2,3,7,8,12,13,17,18-octaethylporphyrinato}copper(II) benzene solvate
• Formula: C65 H70 Cu N5 O3
• Calculated formula: C65 H70 Cu N5 O3
• SMILES: [Cu]123N4C5=C(C6=[N]3C(=CC3N2C(C=C2[N]1=C(C=C4C(=C5CC)CC)C(=C2CC)CC)=C(C=3CC)CC)C(=C6CC)CC)C#Cc1ccc(cc1)c1ccc(cc1)OC(=O)C1=CC([N](=O)C1(C)C)(C)C.c1ccccc1
• Title of publication: {5-[4'-(2,2,5,5-Tetramethyl-3-pyrroline-1-oxyl-3-carbonyl)biphenyl-4-ylethynyl]-2,3,7,8,12,13,17,18-octaethylporphyrinato}copper(II) benzene solvate
• Authors of publication: Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1609 - m1610
• a: 12.7494 ± 0.0008 Å
• b: 13.104 ± 0.0008 Å
• c: 17.4594 ± 0.0011 Å
• α: 73.325 ± 0.005°
• β: 82.552 ± 0.005°
• γ: 89.157 ± 0.005°
• Cell volume: 2769.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes