Information card for entry 2238541

Structure parameters

• Chemical name: 2-(4-Bromobenzoyl)-1-ferrocenylspiro[11<i>H</i>-pyrrolidizine-3,11'-indeno[1,2-<i>b</i>]quinoxaline]
• Formula: C38 H30 Br Fe N3 O
• Calculated formula: C38 H30 Br Fe N3 O
• SMILES: c12ccccc1nc1[C@]3(c4c(c1n2)cccc4)[C@H]([C@@H]([C@H]1CCCN31)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(=O)c1ccc(cc1)Br.c12ccccc1nc1[C@@]3(c4c(c1n2)cccc4)[C@@H]([C@H]([C@@H]1CCCN31)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(=O)c1ccc(cc1)Br
• Title of publication: 2-(4-Bromobenzoyl)-1-ferrocenylspiro[11<i>H</i>-pyrrolidizine-3,11'-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: m512 - m513
• a: 9.3668 ± 0.0003 Å
• b: 9.9785 ± 0.0003 Å
• c: 18.6303 ± 0.0005 Å
• α: 89.724 ± 0.001°
• β: 75.967 ± 0.001°
• γ: 63.236 ± 0.001°
• Cell volume: 1497.37 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes