Information card for entry 4114162

Structure parameters

• Formula: C60 H38 I2 N4 Ni
• Calculated formula: C58.56 H25 I2 N4 Ni
• Title of publication: Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic Contributions to Bergman Cycloaromatization
• Authors of publication: Mahendra Nath; John C. Huffman; Jeffrey M. Zaleski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11484 - 11485
• a: 12.973 ± 0.0007 Å
• b: 19.9685 ± 0.0013 Å
• c: 35.238 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9128.5 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.2307
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No