Information card for entry 4060218

Structure parameters

• Formula: C95 H99 B2 Fe N11 O
• Calculated formula: C95 H99 B2 Fe N11 O
• SMILES: C12=[Fe]3(=C4N(c5cccc(N2C=CN1c1c(cccc1C(C)C)C(C)C)[n]35)C=CN4c1c(cccc1C(C)C)C(C)C)([N]#CC)([N]#CC)[N]#CC.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.C(C)#N.C(#N)C.O.O
• Title of publication: N-Heterocyclic Pincer Dicarbene Complexes of Iron(II): C-2 and C-5 Metalated Carbenes on the Same Metal Center
• Authors of publication: Andreas A. Danopoulos; Nikolaos Tsoureas; Joseph A. Wright; Mark E. Light
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 166 - 168
• a: 33.261 ± 0.001 Å
• b: 30.9581 ± 0.0011 Å
• c: 20.083 ± 0.0008 Å
• α: 90°
• β: 125.329 ± 0.002°
• γ: 90°
• Cell volume: 16871.2 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1819
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No