Information card for entry 4022334

Structure parameters

• Formula: C81 H130 Cl2 N4 O Si4
• Calculated formula: C81 H130 Cl2 N4 O Si4
• SMILES: ClCCl.[Si](C#CC1=c2nc(c(c2CC)CC)C(=c2[nH]c(=C(c3nc(=C(c4[nH]c1c(c4CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)c(c3CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)c(c2CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C.O
• Title of publication: Contracted and Expanded meso-Alkynyl Porphyrinoids: from Triphyrin to Hexaphyrin
• Authors of publication: Alexander Krivokapic; Andrew R. Cowley; Harry L. Anderson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1089 - 1096
• a: 15.287 ± 0.0007 Å
• b: 15.617 ± 0.0009 Å
• c: 19.032 ± 0.0011 Å
• α: 107.214 ± 0.003°
• β: 106.306 ± 0.003°
• γ: 92.789 ± 0.003°
• Cell volume: 4122.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No