Information card for entry 7151520

Structure parameters

• Formula: C28 H36 Fe2 N2
• Calculated formula: C28 H36 Fe2 N2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[c]51[C@H](C)N(C)C)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[c]2([cH]8[cH]39)[C@H](C)N(C)C.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[c]51[C@@H](C)N(C)C)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[c]2([cH]8[cH]39)[C@@H](C)N(C)C
• Title of publication: Synthesis of planar chiral ferrocenyl 1,3-diamines and 1,3-amino ethers
• Authors of publication: Anderson, James C.; Blake, Alexander J.; Arnall-Culliford, Jennifer C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 20
• Pages of publication: 3586
• a: 10.517 ± 0.004 Å
• b: 10.678 ± 0.004 Å
• c: 12.532 ± 0.005 Å
• α: 104.199 ± 0.004°
• β: 100.115 ± 0.004°
• γ: 112.747 ± 0.003°
• Cell volume: 1199.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No