Information card for entry 4318991

Structure parameters

• Formula: C48 H35 Br4 N5 O2 Zn
• Calculated formula: C48 H35 Br4 N5 O2 Zn
• SMILES: Brc1c2=C(c3n4[Zn]56([OH]C)[n]2c(c1Br)C(=c1n5c(=C(c2[n]6c(=C(c4cc3)c3ccccc3)c(Br)c2Br)c2ccccc2)cc1)c1ccccc1)c1ccccc1.O=CN(C)C
• Title of publication: Synthesis, Crystal Structures, and Redox Potentials of 2,3,12,13-Tetrasubstituted 5,10,15,20-Tetraphenylporphyrin Zinc(II) Complexes
• Authors of publication: Yuichi Terazono; Brian O. Patrick; David H. Dolphin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6703 - 6710
• a: 12.257 ± 0.002 Å
• b: 13.4377 ± 0.0008 Å
• c: 14.387 ± 0.001 Å
• α: 83.819 ± 0.002°
• β: 71.227 ± 0.002°
• γ: 73.575 ± 0.003°
• Cell volume: 2151.6 ± 0.4 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No