Information card for entry 4032173

Structure parameters

• Common name: 49A
• Chemical name: 22-1 complex
• Formula: C96 H92 N4 O12 S24
• Calculated formula: C96 H92.91 N4 O12 S24
• Title of publication: Very Strong Binding for a Neutral Calix[4]pyrrole Receptor Displaying Positive Allosteric Binding.
• Authors of publication: Duedal, Troels; Nielsen, Kent A.; Olsen, Gunnar; Rasmussen, Charlotte B. G.; Kongsted, Jacob; Levillain, Eric; Breton, Tony; Miyazaki, Eigo; Takimiya, Kazuo; Bähring, Steffen; Jeppesen, Jan O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2123 - 2128
• a: 44.129 ± 0.012 Å
• b: 14.749 ± 0.004 Å
• c: 16.465 ± 0.004 Å
• α: 90°
• β: 108.637 ± 0.003°
• γ: 90°
• Cell volume: 10154 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No