Information card for entry 7231780

Structure parameters

• Formula: C50.5 H104 F1.5 I1.5 N4 O3.49 S0.5
• Calculated formula: C50.501 H104 F1.503 I1.499 N4 O3.503 S0.501
• Title of publication: Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.
• Authors of publication: Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 46
• Pages of publication: 28979 - 28983
• a: 25.112 ± 0.002 Å
• b: 18.588 ± 0.002 Å
• c: 12.3475 ± 0.0013 Å
• α: 90°
• β: 95.627 ± 0.005°
• γ: 90°
• Cell volume: 5735.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.125
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No