Information card for entry 4314008

Structure parameters

• Formula: C81 H51 Cl3 N4 Ni
• Calculated formula: C81.68 H43 Cl1.5 N4 Ni
• Title of publication: Synthesis and Structural Characterization of Porphyrinic Enediynes: Geometric and Electronic Effects on Thermal and Photochemical Reactivity
• Authors of publication: Tilak Chandra; Brian J. Kraft; John C. Huffman; Jeffrey M. Zaleski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5158 - 5172
• a: 14.5208 ± 0.0008 Å
• b: 20.9598 ± 0.0013 Å
• c: 19.7029 ± 0.0012 Å
• α: 90°
• β: 108.611°
• γ: 90°
• Cell volume: 5683.1 ± 0.6 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No