Information card for entry 7713778

Structure parameters

• Formula: C19 H14 Br N3
• Calculated formula: C19 H14 Br N3
• SMILES: n1(c2ccccc2nc1c1ncc(cc1)Br)Cc1ccccc1
• Title of publication: Tuning the spin-crossover properties of FeII4L₆ cages <i>via</i> the interplay of coordination motif and linker modifications.
• Authors of publication: Paschelke, Tobias; Trumpf, Eicke; Grantz, David; Pankau, Malte; Grocholski, Niclas; Näther, Christian; Sönnichsen, Frank D; McConnell, Anna J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 10.673 ± 0.0001 Å
• b: 11.4988 ± 0.0002 Å
• c: 12.9614 ± 0.0002 Å
• α: 73.8612 ± 0.001°
• β: 85.843 ± 0.001°
• γ: 87.8508 ± 0.001°
• Cell volume: 1523.75 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No