Information card for entry 7053977

Structure parameters

• Formula: C24 H29 F6 N5 O8 S2
• Calculated formula: C24 H29 F6 N5 O8 S2
• SMILES: C1C[NH2+]CCNCC[NH2+]CCNc2cccc3c2C(=O)c2c(cccc2N1)C3=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Towards sensory Langmuir monolayers consisting of macrocyclic pentaaminoanthraquinone
• Authors of publication: Ranyuk, Elena; Ermakova, Elizaveta V.; Bovigny, Laura; Meyer, Michel; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Rousselin, Yoann; Tsivadze, Aslan Yu.; Arslanov, Vladimir V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 317
• a: 9.2673 ± 0.0002 Å
• b: 10.8959 ± 0.0003 Å
• c: 15.1558 ± 0.0005 Å
• α: 94.759 ± 0.001°
• β: 91.357 ± 0.001°
• γ: 105.731 ± 0.001°
• Cell volume: 1466.27 ± 0.07 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No