Information card for entry 7113549

Structure parameters

• Formula: C54 H46 N4 Si2
• Calculated formula: C54 H46 N4 Si2
• SMILES: n1c2c(c(c1=C(c1ccc(C(=c3ccc(n3)C(=c3ccc(=C2c2ccccc2)[nH]3)c2ccccc2)c2ccccc2)[nH]1)c1ccccc1)C#C[Si](C)(C)C)C#C[Si](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: 12.5229 ± 0.0013 Å
• b: 13.1739 ± 0.0014 Å
• c: 15.3064 ± 0.0016 Å
• α: 115.102 ± 0.003°
• β: 104.733 ± 0.003°
• γ: 93.997 ± 0.003°
• Cell volume: 2165.6 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2311
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104048
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No