Information card for entry 4315142

Structure parameters

• Formula: C23 H24 Fe N2 O3
• Calculated formula: C23 H24 Fe N2 O3
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)C=C(NCCN=Cc1cc(O)ccc1O)C
• 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: 12.1725 ± 0.0007 Å
• b: 11.4739 ± 0.0006 Å
• c: 14.6825 ± 0.0008 Å
• α: 90°
• β: 97.738 ± 0.001°
• γ: 90°
• Cell volume: 2031.97 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No