Information card for entry 7250808

Structure parameters

• Formula: C15 H19 B Cl2 F4 N2 S2
• Calculated formula: C15 H19 B Cl2 F4 N2 S2
• Title of publication: Intramolecular hydrogen bonding in 1,8-bis(dimethylamino)naphthalenes containing two to four heteroatomic functions in the ortho- and peri-positions: from CD3 to sulfur and selenium
• Authors of publication: Ozeryanskii, Valery A.; Demidov, Oleg P.; Marchenko, Andrey V.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 37
• Pages of publication: 6163 - 6173
• a: 11.3768 ± 0.0002 Å
• b: 12.6149 ± 0.0003 Å
• c: 13.7199 ± 0.0002 Å
• α: 90°
• β: 97.067 ± 0.002°
• γ: 90°
• Cell volume: 1954.08 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No