Information card for entry 2236115

Structure parameters

• Chemical name: 3-(Ferrocen-1-ylcarbonyl)-1-methyl-4-(4-methylphenyl)spiro[pyrrolidine-2,11'- indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C37 H31 Fe N3 O
• Calculated formula: C37 H31 Fe N3 O
• SMILES: c1cccc2c1nc1c(c3c([C@@]41[C@H]([C@@H](CN4C)c1ccc(cc1)C)C(=O)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)cccc3)n2.c1cccc2c1nc1c(c3c([C@]41[C@@H]([C@H](CN4C)c1ccc(cc1)C)C(=O)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)cccc3)n2
• Title of publication: 3-(Ferrocen-1-ylcarbonyl)-1-methyl-4-(4-methylphenyl)spiro[pyrrolidine-2,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Authors of publication: Vijayakumar, B.; Gavaskar, D.; Srinivasan, T.; Raghunathan, R.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1274
• a: 11.5966 ± 0.0003 Å
• b: 11.8658 ± 0.0003 Å
• c: 20.9383 ± 0.0006 Å
• α: 90°
• β: 90.616 ± 0.002°
• γ: 90°
• Cell volume: 2881.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes