Information card for entry 7113551

Structure parameters

• Formula: C48 H28 N4
• Calculated formula: C48 H28 N4
• SMILES: n1c2ccc1=C(c1ccc(c3c4c5c6c(n4)c(=c4ccc(=C2c2ccccc2)[nH]4)c2ccccc2c6ccc5c2ccccc32)[nH]1)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: 9.8696 ± 0.0009 Å
• b: 12.4991 ± 0.0011 Å
• c: 14.6985 ± 0.0013 Å
• α: 67.303 ± 0.002°
• β: 73.845 ± 0.002°
• γ: 73.605 ± 0.002°
• Cell volume: 1575.1 ± 0.2 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104050
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No