Information card for entry 4340648

Structure parameters

• Formula: C34 H21 B Fe N6
• Calculated formula: C34 H21 B Fe N6
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]12[n]3c4=Nc9n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc91)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Redox and photoinduced electron-transfer properties in short distance organoboryl ferrocene-subphthalocyanine dyads.
• Authors of publication: Maligaspe, Eranda; Hauwiller, Matthew R.; Zatsikha, Yuriy V.; Hinke, Jonathan A.; Solntsev, Pavlo V.; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9336 - 9347
• a: 10.041 ± 0.0004 Å
• b: 11.8991 ± 0.0005 Å
• c: 12.3514 ± 0.0008 Å
• α: 102.901 ± 0.007°
• β: 105.917 ± 0.008°
• γ: 107.811 ± 0.008°
• Cell volume: 1272.83 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.072
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No