Information card for entry 4073047

Structure parameters

• Formula: C21 H14 Cl N2 O3 Re
• Calculated formula: C21 H14 Cl N2 O3 Re
• SMILES: [Re]1(Cl)([n]2ccccc2C=[N]1c1ccc(cc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, Langmuir−Blodgett Film-Forming Property, and Second-Order Nonlinear Optical Study of Rhenium(I) and Ruthenium(II) Diimine Complexes
• Authors of publication: Zhang, Jiaxin; Chu, Ben Wai-Kin; Zhu, Nianyong; Yam, Vivian Wing-Wah
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5423
• a: 8.943 ± 0.002 Å
• b: 16.516 ± 0.003 Å
• c: 13.919 ± 0.003 Å
• α: 90°
• β: 106.82 ± 0.03°
• γ: 90°
• Cell volume: 1967.9 ± 0.8 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No