Information card for entry 2239834

Structure parameters

• Chemical name: 1-Ferrocenyl-2-(4-methylbenzoyl)spiro[11<i>H</i>-pyrrolidizine-3,11'-\ indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C39 H33 Fe N3 O
• Calculated formula: C39 H33 Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@@H]1[C@]2(N3CCC[C@H]3[C@H]1C(=O)c1ccc(cc1)C)c1ccccc1c1nc3ccccc3nc21)[cH]1[cH]8[cH]7[cH]6[cH]51.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@H]1[C@@]2(N3CCC[C@@H]3[C@@H]1C(=O)c1ccc(cc1)C)c1ccccc1c1nc3ccccc3nc21)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal structure of 1-ferrocenyl-2-(4-methylbenzoyl)spiro[11<i>H</i>-pyrrolidizine-3,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Authors of publication: Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 124 - 126
• a: 12.0017 ± 0.0004 Å
• b: 30.2487 ± 0.001 Å
• c: 9.3597 ± 0.0003 Å
• α: 90°
• β: 116.179 ± 0.001°
• γ: 90°
• Cell volume: 3049.35 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes