Information card for entry 4035018

Structure parameters

• Formula: C39 H22 B Cl3 Fe N6
• Calculated formula: C39 H22 B Cl3 Fe N6
• SMILES: [Fe]12345678([c]9([cH]1[cH]6[cH]8[cH]49)C#CC#C[B]14[n]6c8=Nc9n1c(N=c1n4c(=Nc6c4c8cccc4)c4c1cccc4)c1c9cccc1)[cH]1[cH]2[cH]5[cH]7[cH]31.ClC(Cl)Cl
• 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: 9.129 ± 0.007 Å
• b: 10.75 ± 0.009 Å
• c: 17.377 ± 0.014 Å
• α: 80.64 ± 0.04°
• β: 84.3 ± 0.02°
• γ: 73.38 ± 0.03°
• Cell volume: 1610 ± 2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 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: 0.0606
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No