Information card for entry 4022333

Structure parameters

• Formula: C72 H116 Cl N3 Si4 Zn
• Calculated formula: C72 H116 Cl N3 Si4 Zn
• SMILES: [Zn]12(Cl)[N]3C4C(=C(C=3C(=C3N1C(C(=C3CC)CC)=C(C1=[N]2C(C(=C1CC)CC)=CC(C=4C#C[Si](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)CC)CC
• 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: 14.8345 ± 0.0002 Å
• b: 30.4586 ± 0.0003 Å
• c: 34.0301 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15376.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1985
• Residual factor for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections: 0.1861
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0539
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No