Information card for entry 7116770

Structure parameters

• Formula: C44.5 H36 Cl N4 O3
• Calculated formula: C44.5 H36 Cl N4 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: 36.726 ± 0.011 Å
• b: 36.726 ± 0.013 Å
• c: 5.6924 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7678 ± 4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1648
• Residual factor for significantly intense reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.3766
• Weighted residual factors for all reflections included in the refinement: 0.4042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.612
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No