Information card for entry 7151507

Structure parameters

• Formula: C112 H111 Cl3 N6 Si3
• Calculated formula: C112 H111 Cl3 N6 Si3
• SMILES: Clc1c2c(c(C3=c4[nH]c(cc4)=C(c4nc(=C(c5[nH]c(C(=c6[nH]c(=C(c7nc(=C(c8[nH]c3cc8)C#C[Si](C(C)C)(C(C)C)C(C)C)cc7)c3c7ccccc7c(Cl)c7ccccc37)cc6)C#C[Si](C(C)C)(C(C)C)C(C)C)cc5)c3c5ccccc5c(Cl)c5ccccc35)cc4)C#C[Si](C(C)C)(C(C)C)C(C)C)c3c1cccc3)cccc2.c1(ccccc1)C
• Title of publication: Synthesis and crystal structure of a meso-trialkynyl-[28]hexaphyrinThis is one of a number of contributions from the current members of the Dyson Perrins Laboratory to mark the end of almost 90 years of organic chemistry research in that building, as all its current academic staff move across South Parks Road to a new purpose-built laboratory.
• Authors of publication: Krivokapic, Alexander; Anderson, Harry L.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 21
• Pages of publication: 3639
• a: 32.9322 ± 0.0014 Å
• b: 8.629 ± 0.0004 Å
• c: 36.665 ± 0.002 Å
• α: 90°
• β: 99.019 ± 0.002°
• γ: 90°
• Cell volume: 10290.3 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2122
• Residual factor for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections: 0.2016
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No