Information card for entry 4022338

Structure parameters

• Formula: C82 H126 Cl4 N4 Ni Si4
• Calculated formula: C81.852 H125.851 Cl3.592 N4 Ni Si4
• SMILES: [Ni]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(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(c6CC)CC)C#C[Si](C(C)C)(C(C)C)C(C)C.C(C(Cl)Cl)(Cl)Cl
• 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: 15.4377 ± 0.0002 Å
• b: 17.0745 ± 0.0002 Å
• c: 18.5033 ± 0.0002 Å
• α: 77.8713 ± 0.0005°
• β: 89.7279 ± 0.0006°
• γ: 63.8827 ± 0.0007°
• Cell volume: 4260.11 ± 0.09 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: 0.099
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0496
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No