Information card for entry 4517892

Structure parameters

• Formula: C35 H34 N2 O7
• Calculated formula: C35 H34 N2 O7
• Title of publication: New Nonlinear Optical Crystal of Rhodamine 590 Acid Phthalate.
• Authors of publication: Nariyangadu, Sesha Bamini; Choedak, Tenzin; Malar, Ezekiel Joy Padma; Chen, Junsheng; Thyrhaug, Erling; Kumar, Pushpendra; Zhou, Jinming; Yechuri, Vidyalakshmi; Pal, Suman Kalyan; Lidin, Sven; Thangadhorai, Kejalakshmy Namassivayane; Karki, Khadga J.; Pullerits, Tönu
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 33
• Pages of publication: 20863 - 20873
• a: 10.7289 ± 0.0005 Å
• b: 11.1254 ± 0.0005 Å
• c: 25.2451 ± 0.0012 Å
• α: 90°
• β: 91.502 ± 0.001°
• γ: 90°
• Cell volume: 3012.3 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for significantly intense reflections: 2.4
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No