Information card for entry 7036800

Structure parameters

• Formula: C41 H38 Fe N2 O5
• Calculated formula: C41 H38 Fe N2 O5
• SMILES: C([Fe]1234(C#[O])([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1)=C1N(C=CN1C)CCCC)#[O]
• Title of publication: Straightforward synthesis of iron cyclopentadienone N-heterocyclic carbene complexes.
• Authors of publication: Cingolani, Andrea; Cesari, Cristiana; Zacchini, Stefano; Zanotti, Valerio; Cassani, Maria Cristina; Mazzoni, Rita
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19063 - 19067
• a: 12.736 ± 0.0004 Å
• b: 17.9148 ± 0.0005 Å
• c: 15.25 ± 0.0004 Å
• α: 90°
• β: 95.19 ± 0.002°
• γ: 90°
• Cell volume: 3465.22 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No