Information card for entry 2238194

Structure parameters

• Common name: 3-Nitro-2-Ferrocene-2H-Chromene
• Chemical name: 2-Ferrocenyl-3-nitro-2<i>H</i>-chromene
• Formula: C19 H15 Fe N O3
• Calculated formula: C19 H15 Fe N O3
• SMILES: [Fe]12345678([c]9(C%10Oc%11c(C=C%10N(=O)=O)cccc%11)[cH]1[cH]3[cH]5[cH]29)[cH]1[cH]6[cH]4[cH]7[cH]81
• Title of publication: 2-Ferrocenyl-3-nitro-2<i>H</i>-chromene
• Authors of publication: Paramasivam, S.; Naga Siva Rao, Jonnalagadda; Seshadri, P. R.; Raghunathan, Raghavachary
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m378
• a: 10.047 ± 0.005 Å
• b: 19.317 ± 0.005 Å
• c: 8.135 ± 0.005 Å
• α: 90°
• β: 96.667 ± 0.005°
• γ: 90°
• Cell volume: 1568.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes