Information card for entry 4349338

Structure parameters

• Formula: C15 H15 N3 O7 Ti
• Calculated formula: C15 H15 N3 O7 Ti
• Title of publication: A Polar Titanium-Organic Chain with a Very Large Second-Harmonic-Generation Response.
• Authors of publication: Kim, Bongsu; Oh, Seung-Jin; Jo, Hongil; Ok, Kang Min
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11635 - 11638
• a: 42.164 ± 0.009 Å
• b: 20.815 ± 0.004 Å
• c: 7.478 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6563 ± 2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.2769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No