Information card for entry 4021633

Structure parameters

• Chemical name: ferrocenyl azide
• Formula: C10 H9 Fe N3
• Calculated formula: C10 H9 Fe N3
• SMILES: [Fe]12345678([c]9(N=N#N)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Solvent- and Temperature-Tuned Orientation of Ferrocenyl Azide Inside β-Cyclodextrin
• Authors of publication: Peter Walla; Vladimir B. Arion; Udo H. Brinker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3274 - 3277
• a: 7.4498 ± 0.0003 Å
• b: 10.6899 ± 0.0004 Å
• c: 11.6023 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 923.98 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No