Information card for entry 7116769

Structure parameters

• Formula: C21 H21 I N O3
• Calculated formula: C21 H21 I N O3
• Title of publication: Assessing dimerisation degree and cooperativity in a biomimetic small-molecule model by pulsed EPR
• Authors of publication: K. Ackermann; A. Giannoulis; D. B. Cordes; A. M. Z. Slawin; B. E. Bode
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5257
• a: 11.5839 ± 0.0013 Å
• b: 15.7615 ± 0.0016 Å
• c: 32.762 ± 0.003 Å
• α: 91.604 ± 0.003°
• β: 91.02 ± 0.003°
• γ: 101.055 ± 0.003°
• Cell volume: 5866.7 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No