Information card for entry 7104045

Structure parameters

• Formula: C48 H30 N4
• Calculated formula: C48 H30 N4
• SMILES: n1c2c(c(c1=C(c1ccc(C(=c3ccc(n3)C(=c3ccc(=C2c2ccccc2)[nH]3)c2ccccc2)c2ccccc2)[nH]1)c1ccccc1)C#C)C#C
• 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: 14.4177 ± 0.0005 Å
• b: 10.0068 ± 0.0004 Å
• c: 23.8356 ± 0.0009 Å
• α: 90°
• β: 97.535 ± 0.001°
• γ: 90°
• Cell volume: 3409.2 ± 0.2 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No