Information card for entry 4314002

Structure parameters

• Formula: C96 H60 Cl8 N4 Ni
• Calculated formula: C95.4943 H52 Cl5.18418 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: 13.8989 ± 0.0017 Å
• b: 15.519 ± 0.002 Å
• c: 19.022 ± 0.002 Å
• α: 102.745 ± 0.004°
• β: 96.614 ± 0.004°
• γ: 104.401 ± 0.003°
• Cell volume: 3812.8 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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 significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No