Information card for entry 1554988

Structure parameters

• Formula: C40 H69.97 N4 O14 S4
• Calculated formula: C40 H69.973 N4 O14 S4
• Title of publication: New "pyrene box" cages for adaptive guest conformations.
• Authors of publication: Dumitrescu, Dan; Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2178 - 2181
• a: 11.2634 ± 0.0018 Å
• b: 15.966 ± 0.002 Å
• c: 16.009 ± 0.004 Å
• α: 111.587 ± 0.016°
• β: 100.691 ± 0.016°
• γ: 109.004 ± 0.013°
• Cell volume: 2373.6 ± 1 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0969
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No