Information card for entry 4071727

Structure parameters

• Formula: C34 H30 Fe O3 P2
• Calculated formula: C34 H30 Fe O3 P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(=O)(c1ccccc1)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)P(=O)(c1ccccc1)c1ccccc1.O
• Title of publication: Unusual Hydrogenation of Fumarate Anion Followed by Metal−Carbon Bond Formation: Synthesis and Characterization of Two Metallochelates
• Authors of publication: Bar, Arun Kumar; Chakrabarty, Rajesh; Mukherjee, Partha Sarathi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3806
• a: 22.552 ± 0.006 Å
• b: 10.59 ± 0.003 Å
• c: 12.22 ± 0.003 Å
• α: 90°
• β: 95.93 ± 0.005°
• γ: 90°
• Cell volume: 2902.8 ± 1.3 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: 0.1465
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No