Information card for entry 2224328

Structure parameters

• Chemical name: 4'-Ferrocenyl-1'-methylacenapthylene-1-spiro-2'-pyrrolidine-3'- spiro-2''-indane-2,1'',3''(1<i>H</i>)-trione
• Formula: C34 H25 Fe N O3
• Calculated formula: C34 H25 Fe N O3
• SMILES: [C@@]12(C3([C@@H](CN2C)[c]24[cH]5[cH]6[cH]7[cH]2[Fe]289%104567[cH]4[cH]2[cH]8[cH]9[cH]%104)C(=O)c2ccccc2C3=O)C(=O)c2cccc3cccc1c23.[C@]12(C3([C@H](CN2C)[c]24[cH]5[cH]6[cH]7[cH]2[Fe]289%104567[cH]4[cH]2[cH]8[cH]9[cH]%104)C(=O)c2ccccc2C3=O)C(=O)c2cccc3cccc1c23
• Title of publication: 4'-Ferrocenyl-1'-methylacenapthylene-1-spiro-2'-pyrrolidine-3'-spiro-2''-indane-2,1'',3''(1<i>H</i>)-trione
• Authors of publication: Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1673
• a: 12.5511 ± 0.001 Å
• b: 10.8633 ± 0.0009 Å
• c: 19.2099 ± 0.0016 Å
• α: 90°
• β: 103.432 ± 0.002°
• γ: 90°
• Cell volume: 2547.6 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes