Information card for entry 7210036

Structure parameters

• Formula: C29 H24 F N O4
• Calculated formula: C29 H24 F N O4
• SMILES: c1c(ccc2ccccc12)C(=O)O.c1c(ccc2ccccc12)C(=O)[O-].c1(cc(ccc1)F)C[NH3+]
• Title of publication: Control of variable composition structures by fluorine substituent in supramolecular organic fluorophore composed of 2-naphthalenecarboxylic acid
• Authors of publication: Kobayashi, Yuhei; Sato, Tomohiro; Tanaka, Yuki; Harada, Takunori; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4624
• a: 12.742 ± 0.003 Å
• b: 6.0989 ± 0.0013 Å
• c: 30.926 ± 0.007 Å
• α: 90°
• β: 101.313 ± 0.003°
• γ: 90°
• Cell volume: 2356.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No