Information card for entry 4082808

Structure parameters

• Formula: C28.5 H23 Cl3 Fe N4
• Calculated formula: C28.5 H23 Cl3 Fe N4
• SMILES: [Fe]1(Cl)(Cl)=C2N(C)c3ccccc3N2c2ccccc2c2ccccc2N2C=1N(c1c2cccc1)C.C(Cl)Cl
• Title of publication: Iron(II) Dihydrocarbyls Supported by a Biphenyl-Linked Bis(benzimidazol-2-ylidene) Ligand: Syntheses and Characterization
• Authors of publication: Liu, Yang; Shi, Min; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5660
• a: 18.7178 ± 0.0014 Å
• b: 18.0198 ± 0.0013 Å
• c: 17.4275 ± 0.0013 Å
• α: 90°
• β: 114.146 ± 0.001°
• γ: 90°
• Cell volume: 5363.8 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No