Information card for entry 7016026

Structure parameters

• Formula: C22 H29 Fe N O2
• Calculated formula: C22 H29 Fe N O2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)CC1[c]25[cH]6[cH]7[cH]8[c]92CCCN1C(=O)OC(C)(C)C
• Title of publication: Unusual carbamate-directed CH-activation at an annulated ferrocenophane framework.
• Authors of publication: Voss, Tanja; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6984 - 6991
• a: 9.7521 ± 0.0002 Å
• b: 9.9436 ± 0.0002 Å
• c: 10.8684 ± 0.0003 Å
• α: 111.07 ± 0.001°
• β: 99.023 ± 0.001°
• γ: 94.053 ± 0.001°
• Cell volume: 962.01 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No