Information card for entry 7118698

Structure parameters

• Formula: C28 H22 Br2 N4
• Calculated formula: C28 H22 Br2 N4
• SMILES: BrC1=C2N=C(CC2(C)C)C(=c2[nH]c(=C(c3ccccc3)C3=NC(=Cc4[nH]c1cc4)C=C3)cc2)Br
• Title of publication: Directly linked hydroporphyrin dimers.
• Authors of publication: Xiong, Ruisheng; Arkhypchuk, Anna I.; Kovacs, Daniel; Orthaber, Andreas; Eszter Borbas, K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 58
• Pages of publication: 9056 - 9058
• a: 26.108 ± 0.002 Å
• b: 8.7687 ± 0.0007 Å
• c: 21.6124 ± 0.0018 Å
• α: 90°
• β: 112.199 ± 0.002°
• γ: 90°
• Cell volume: 4581.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No