Information card for entry 7104047

Structure parameters

• Formula: C48 H26 N4 Ni
• Calculated formula: C48 H26 N4 Ni
• SMILES: [Ni]123n4c5C(=c6ccc(c7c8c9c%10c(c(c%11ccc(=C(c4cc5)c4ccccc4)[n]1%11)c1ccccc1c%10ccc9c1ccccc71)n28)[n]36)c1ccccc1
• Title of publication: Accelerated Bergman cyclization of porphyrinic-enediynes
• Authors of publication: Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 858 - 859
• a: 7.3141 ± 0.0009 Å
• b: 21.308 ± 0.003 Å
• c: 20.088 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3130.6 ± 0.7 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No