Information card for entry 4033510

Structure parameters

• Formula: C44 H21 B Fe N10
• Calculated formula: C44 H21 B Fe N10
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C(C#N)C#N)C(=C(C#N)C#N)C#C[B]12[n]3c4N=c9n2c(=Nc2n1c(N=c3c1c4cccc1)c1c2cccc1)c1ccccc91)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 13.99 ± 0.03 Å
• b: 13.738 ± 0.018 Å
• c: 18.76 ± 0.03 Å
• α: 90°
• β: 107 ± 0.09°
• γ: 90°
• Cell volume: 3448 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No