Information card for entry 2238564

Structure parameters

• Chemical name: 6-Ferrocenoyl-7-(4-fluorophenyl)spiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C37 H28 F Fe N3 O S
• Calculated formula: C37 H28 F Fe N3 O S
• SMILES: c12ccccc1nc1c(c3ccccc3[C@@]31[C@H]([C@@H]([C@H]1CSCN31)c1ccc(cc1)F)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)n2.c12ccccc1nc1c(c3ccccc3[C@]31[C@@H]([C@H]([C@@H]1CSCN31)c1ccc(cc1)F)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)n2
• Title of publication: 6-Ferrocenoyl-7-(4-fluorophenyl)spiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Authors of publication: Suhitha, Sivasubramanian; Gunasekaran, Krishnaswamy; Gavaskar, Deivasigamani; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: m501
• a: 8.7097 ± 0.0002 Å
• b: 12.6456 ± 0.0003 Å
• c: 13.5477 ± 0.0004 Å
• α: 83.865 ± 0.001°
• β: 79.008 ± 0.001°
• γ: 86.776 ± 0.001°
• Cell volume: 1455.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes