Information card for entry 4315143

Structure parameters

• Formula: C27 H22 Fe N2 Ni O2
• Calculated formula: C27 H22 Fe N2 Ni O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C1C=C(C)N2c3ccccc3[N]3=Cc4ccccc4O[Ni]23[O]=1
• Title of publication: Synthesis, Spectral, Structural, Second-Order Nonlinear Optical Properties and Theoretical Studies On New Organometallic Donor-Acceptor Substituted Nickel(II) and Copper(II) Unsymmetrical Schiff-Base Complexes
• Authors of publication: Alexander Trujillo; Mauricio Fuentealba; David Carrillo; Carolina Manzur; Isabelle Ledoux-Rak; Jean-René Hamon; Jean-Yves Saillard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2750 - 2764
• a: 9.9892 ± 0.0013 Å
• b: 18.584 ± 0.003 Å
• c: 12.0417 ± 0.0016 Å
• α: 90°
• β: 95.004 ± 0.002°
• γ: 90°
• Cell volume: 2226.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1018
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No