Information card for entry 7210034

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(c(cccc1)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: 12.643 ± 0.003 Å
• b: 6.0744 ± 0.0016 Å
• c: 31.164 ± 0.009 Å
• α: 90°
• β: 101.399 ± 0.005°
• γ: 90°
• Cell volume: 2346.1 ± 1.1 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: 0.0687
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No