Information card for entry 4033511

Structure parameters

• Formula: C49 H29 B Fe N10
• Calculated formula: C49 H29 B Fe N10
• SMILES: [Fe]12345678([cH]9[cH]4[cH]7[cH]1[cH]89)[cH]1[cH]5[cH]6[cH]2[c]31C(=C(C#N)C#N)C(=C(C#N)C#N)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1c2cccc1)c1c5cccc1.c1(ccccc1)C
• Title of publication: Synthesis and Properties of Subphthalocyanine-Tetracyanobutadiene-Ferrocene Triads.
• Authors of publication: Muñoz, Alberto Viñas; Gotfredsen, Henrik; Jevric, Martyn; Kadziola, Anders; Hammerich, Ole; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2227 - 2234
• a: 11.45 ± 0.02 Å
• b: 17.62 ± 0.03 Å
• c: 37.95 ± 0.07 Å
• α: 90°
• β: 98.9 ± 0.07°
• γ: 90°
• Cell volume: 7564 ± 2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No