Information card for entry 4080327

Structure parameters

• Formula: C48 H53 N5 O0
• Calculated formula: C48 H53 N5
• SMILES: n1c(C2=Cc3c(N=C(C2)c2nc(C(=N\c4c(cccc4C(C)C)C(C)C)\C)ccc2)cccc3)cccc1C(=N\c1c(cccc1C(C)C)C(C)C)\C
• Title of publication: Probing the Characteristics of Mono- or Bimetallic (Iron or Cobalt) Complexes Bearing 2,4-Bis(6-iminopyridin-2-yl)-3H-benzazepines: Synthesis, Characterization, and Ethylene Reactivity
• Authors of publication: Sun, Wen-Hua; Xing, Qifeng; Yu, Jiangang; Novikova, Elena; Zhao, Weizhen; Tang, Xiubo; Liang, Tongling; Redshaw, Carl
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2309
• a: 15.531 ± 0.003 Å
• b: 12.245 ± 0.002 Å
• c: 22.444 ± 0.005 Å
• α: 90°
• β: 95.64 ± 0.03°
• γ: 90°
• Cell volume: 4247.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No