Information card for entry 7108818

Structure parameters

• Formula: C38 H45 Fe N2 O2.5
• Calculated formula: C38 H45 Fe N2 O2.5
• SMILES: C1=CN(C(N1c1c(cc(C)cc1C)C)=C(C(=O)COCC)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]7[cH]8[cH]12)c1c(C)cc(cc1C)C.O(CC)CC
• Title of publication: Structure and photoreactivity of stable zwitterionic group 6 metal allenyls
• Authors of publication: Alicia Santiago; Mar Gomez-Gallego; Carmen Ramirez de Arellano; Miguel A. Sierra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1112 - 1114
• a: 10.7606 ± 0.001 Å
• b: 12.5977 ± 0.0012 Å
• c: 12.7837 ± 0.0012 Å
• α: 89.969 ± 0.002°
• β: 75.748 ± 0.002°
• γ: 85.623 ± 0.002°
• Cell volume: 1674.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No