Information card for entry 7250804

Structure parameters

• Formula: C14 H15 B Br4 F4 N2
• Calculated formula: C14 H15 B Br4 F4 N2
• 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: 13.7546 ± 0.0001 Å
• b: 9.5537 ± 0.0001 Å
• c: 14.4904 ± 0.0001 Å
• α: 90°
• β: 90.66 ± 0.001°
• γ: 90°
• Cell volume: 1904.02 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No