Information card for entry 7121529

Structure parameters

• Formula: C48 H68 N4 O8 S4
• Calculated formula: C48 H68 N4 O8 S4
• Title of publication: Finding a receptor design for selective recognition of perrhenate and pertechnetate: hydrogen vs. halogen bonding.
• Authors of publication: Ravi, Anil; Oshchepkov, Aleksandr S.; German, Konstantin E.; Kirakosyan, Gayana A.; Safonov, Aleksey V.; Khrustalev, Victor N.; Kataev, Evgeny A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 38
• Pages of publication: 4826 - 4829
• a: 9.7664 ± 0.0003 Å
• b: 10.1835 ± 0.0004 Å
• c: 14.4361 ± 0.0005 Å
• α: 106.574 ± 0.003°
• β: 96.681 ± 0.003°
• γ: 101.627 ± 0.003°
• Cell volume: 1324.56 ± 0.09 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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: 0.0647
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No