Information card for entry 2238560

Structure parameters

• Chemical name: 6-Ferrocenoyl-7-phenylspiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C37 H29 Fe N3 O S
• Calculated formula: C37 H29 Fe N3 O S
• SMILES: c1cccc2c1nc1c(c3ccccc3[C@]31[C@@H]([C@H]([C@@H]1CSCN31)c1ccccc1)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)n2.c1cccc2c1nc1c(c3ccccc3[C@@]31[C@H]([C@@H]([C@H]1CSCN31)c1ccccc1)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)n2
• Title of publication: 6-Ferrocenoyl-7-phenylspiro[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; Sureshbabu, Adukamparai Rajukrishnan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: m500
• a: 9.5687 ± 0.0003 Å
• b: 10.0175 ± 0.0003 Å
• c: 17.1768 ± 0.0005 Å
• α: 80.367 ± 0.002°
• β: 75.43 ± 0.001°
• γ: 65.293 ± 0.001°
• Cell volume: 1444.02 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes