Information card for entry 2243514

Structure parameters

• Chemical name: (5-Bromo-1,10-πhenanthroline-κ^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II) toluene disolvate
• Formula: C31 H31 B2 Br Fe N10
• Calculated formula: C27.5 H27 B2 Br Fe N10
• SMILES: [Fe]123([n]4n(ccc4)[BH2]n4[n]1ccc4)([n]1n(ccc1)[BH2]n1[n]2ccc1)[n]1cccc2c(cc4ccc[n]3c4c12)Br.c1(ccccc1)C
• Title of publication: Crystal structure of bis(5-bromo-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II) toluene disolvate
• Authors of publication: Ossinger, Sascha; Näther, Christian; Tuczek, Felix
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1398 - 1402
• a: 10.5035 ± 0.0004 Å
• b: 15.2782 ± 0.0005 Å
• c: 20.9003 ± 0.0007 Å
• α: 80.266 ± 0.003°
• β: 86.443 ± 0.003°
• γ: 78.066 ± 0.003°
• Cell volume: 3233 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes