Information card for entry 4022336

Structure parameters

• Formula: C121 H196 Cl2 N6 O2 Si6
• Calculated formula: C121 H196.334 Cl2 N6 O2.167 Si6
• SMILES: ClCCl.[Si](C#CC1=c2[nH]c(c(c2CC)CC)=C(c2nc(c(c2CC)CC)=C(c2[nH]c(c(c2CC)CC)C(=c2[nH]c(c(c2CC)CC)=C(c2nc(c(c2CC)CC)=C(c2[nH]c1c(c2CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C.O.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: 14.2769 ± 0.0002 Å
• b: 17.7899 ± 0.0002 Å
• c: 27.249 ± 0.0004 Å
• α: 73.7478 ± 0.0005°
• β: 74.938 ± 0.0005°
• γ: 71.4691 ± 0.0005°
• Cell volume: 6187.72 ± 0.15 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: 0.16
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No