Information card for entry 2018348

Structure parameters

• Chemical name: (5,10,15,20-tetraphenylporphyrinato)copper(II)
• Formula: C44 H28 Cu N4
• Calculated formula: C44 H28 Cu N4
• SMILES: [n]12c3=C(c4ccc5n4[Cu]42n2c(=C(c1cc3)c1ccccc1)ccc2=C(c1ccccc1)c1[n]4c(=C5c2ccccc2)cc1)c1ccccc1
• Title of publication: Influence of chloroform on crystalline products yielded in reactions of 5,10,15,20-tetraphenylporphyrin with HCl and copper(II) salts
• Authors of publication: Aparici Plaza, Luis; Chojnacki, Jaroslaw
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m24 - m28
• a: 14.5813 ± 0.0012 Å
• b: 8.6068 ± 0.0005 Å
• c: 14.6191 ± 0.0011 Å
• α: 90°
• β: 118.56 ± 0.01°
• γ: 90°
• Cell volume: 1611.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes