Information card for entry 8103357

Structure parameters

• Formula: C15 H12 Br Fe N
• Calculated formula: C15 H12 Br Fe N
• SMILES: Brc1ccc([c]23[cH]4[Fe]56789%102([cH]2[cH]5[cH]6[cH]7[cH]82)[cH]3[cH]9[cH]4%10)nc1
• Title of publication: Crystal structure of (5-bromo-2-pyridyl)ferrocene, C15H12BrFeN
• Authors of publication: Ning Ma; Ye Wang; Hong-Mei Li; Zhi-Qiang Wang; Chen Xu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 165
• a: 12.7998 ± 0.0014 Å
• b: 11.0971 ± 0.0018 Å
• c: 18.159 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.3 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No