Information card for entry 4082814

Structure parameters

• Formula: C36 H36 Fe N4
• Calculated formula: C36 H36 Fe N4
• SMILES: [Fe]12345(=C6N(C)c7ccccc7N6c6ccccc6c6ccccc6N6C=1N(c1c6cccc1)C)([CH2]=[C]2(C3)C)[CH2]=[C]4(C5)C
• 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: 31.049 ± 0.004 Å
• b: 10.5366 ± 0.0013 Å
• c: 23.714 ± 0.003 Å
• α: 90°
• β: 130.499 ± 0.005°
• γ: 90°
• Cell volume: 5899.4 ± 1.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No