Information card for entry 4022339

Structure parameters

• Formula: C81 H128 Cl2 N4 O Pt Si4
• Calculated formula: C81 H128 Cl2 N4 O Pt Si4
• SMILES: [Pt]123[N]4C5=C(C6N3C(C(=C3[N]2=C(C(=C2N1C(=C(C=4C(=C5CC)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(=C3CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C)=C(C=6CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C.ClCCl.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: 15.2923 ± 0.0003 Å
• b: 15.6848 ± 0.0004 Å
• c: 18.9901 ± 0.0004 Å
• α: 107.073 ± 0.0015°
• β: 106.186 ± 0.0011°
• γ: 93.165 ± 0.001°
• Cell volume: 4134.71 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No