Information card for entry 4114161

Structure parameters

• Formula: C48 H24 Br2 N4 Ni
• Calculated formula: C48 H24 Br2 N4 Ni
• SMILES: [Ni]123n4c5c6c7c4c4c8ccc(=C(c9ccc(n29)C(=c2ccc([n]32)c5c2ccccc2c6c(c(c7c2ccccc42)Br)Br)c2ccccc2)c2ccccc2)[n]18
• 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: 26.8378 ± 0.0015 Å
• b: 7.2109 ± 0.0004 Å
• c: 34.9225 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6758.4 ± 0.6 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 b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No