Information card for entry 7213389

Structure parameters

• Chemical name: ferrocenesulfonyl azide
• Formula: C10 H9 Fe N3 O2 S
• Calculated formula: C10 H9 Fe N3 O2 S
• SMILES: [Fe]12345678([c]9(S(=O)(=O)N=N#N)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystallographic characterisation of arenesulfonyl azides. Structural and kinetic effects induced by ortho- and para-substituents
• Authors of publication: Besenyei, Gábor; Párkányi, László; Foch, Isabella; Simándi, László I.; Kálmán, Alajos
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1798
• a: 5.984 ± 0.001 Å
• b: 35.194 ± 0.001 Å
• c: 10.795 ± 0.001 Å
• α: 90°
• β: 92.29 ± 0.01°
• γ: 90°
• Cell volume: 2271.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No