Information card for entry 7045726

Structure parameters

• Formula: C56 H36 Cl2 N4 O10 Re2
• Calculated formula: C56 H36 Cl2 N4 O10 Re2
• Title of publication: Rhenium(I) based irregular pentagonal-shaped metallacavitands
• Authors of publication: bhol, Mamina; Shankar, Bhaskaran; Malaichamy, Sathiyendiran
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 12.1045 ± 0.0005 Å
• b: 21.3981 ± 0.001 Å
• c: 20.7916 ± 0.001 Å
• α: 90°
• β: 90.132 ± 0.003°
• γ: 90°
• Cell volume: 5385.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 2/m
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No