Information card for entry 4345787

Structure parameters

• Common name: WTL-44
• Formula: C42 H44 B Fe N7
• Calculated formula: C42 H44 B Fe N7
• SMILES: [Fe]12(#N)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C
• Title of publication: Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes.
• Authors of publication: Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.; Dickie, Diane A.; Nieto, Ismael; DeGayner, Jordan A.; Harris, T. David; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.; Telser, Joshua; Smith, Jeremy M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4752 - 4769
• a: 13.9744 ± 0.0006 Å
• b: 16.6813 ± 0.0006 Å
• c: 16.9109 ± 0.0008 Å
• α: 90°
• β: 110.518 ± 0.002°
• γ: 90°
• Cell volume: 3692 ± 0.3 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: 0.0912
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No