Information card for entry 8105661

Structure parameters

• Formula: C21 H25 B F4 Fe N6
• Calculated formula: C21 H25 B F4 Fe N6
• SMILES: [Fe]123456789[cH]%10[cH]1[cH]2[cH]3[c]4%10Cn1cc(CCCCc2cn(C[c]35[cH]6[cH]7[cH]8[cH]93)n[n+]2C)nn1.[B](F)(F)(F)[F-]
• Title of publication: Crystal structure of 3-methyl-cyclobis(1-(1,1′-ferrocenylmethyl)-4-butyl-1H-1,2,3-triazole) tetrafluoroborate, C21H25FeN6⋅BF4
• Authors of publication: Xu, Jianghua; Li, Jian; Ling, Yun; Xu, Bo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 409 - 410
• a: 9.6166 ± 0.0005 Å
• b: 10.8331 ± 0.0006 Å
• c: 11.0982 ± 0.0006 Å
• α: 90°
• β: 105.997 ± 0.002°
• γ: 90°
• Cell volume: 1111.41 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No