Information card for entry 1505573

Structure parameters

• Common name: DPM
• Formula: C44 H36 Fe N2
• Calculated formula: C44.39 H35.745 Fe N1.805
• SMILES: C(c1ccccc1)(c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(c1ccc[nH]1)(c1ccccc1)c1ccccc1)c1ccc[nH]1
• Title of publication: ansa-Metallocene-based cyclic[2]pyrroles.
• Authors of publication: Ramakrishnan, S.; Srinivasan, Alagar
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4769 - 4772
• a: 8.7609 ± 0.0004 Å
• b: 10.2902 ± 0.0005 Å
• c: 18.3852 ± 0.0008 Å
• α: 101.069 ± 0.002°
• β: 100.895 ± 0.002°
• γ: 92.606 ± 0.003°
• Cell volume: 1591.54 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No