Information card for entry 4036554

Structure parameters

• Formula: C34 H21 B Fe N6
• Calculated formula: C34 H21 B Fe N6
• SMILES: [Fe]12345678([cH]9[cH]7[cH]5[cH]8[cH]69)[cH]5[cH]1[cH]2[cH]3[c]45[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2ccccc42)c2c1cccc2)c1ccccc51
• Title of publication: Aluminum Chloride Mediated Alkynylation of Boron Subphthalocyanine Chloride Using Trimethylsilyl-Capped Acetylenes.
• Authors of publication: Gotfredsen, Henrik; Jevric, Martyn; Broman, Søren L; Petersen, Anne U.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 1 - 5
• a: 10.052 ± 0.003 Å
• b: 11.868 ± 0.004 Å
• c: 12.406 ± 0.004 Å
• α: 103.051 ± 0.011°
• β: 105.779 ± 0.011°
• γ: 107.469 ± 0.011°
• Cell volume: 1280.1 ± 0.7 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0567
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No