Information card for entry 4317072

Structure parameters

• Formula: C40 H39 F3 In N3 O3 S
• Calculated formula: C40 H39 F3 In N3 O3 S
• SMILES: [In]1([n]2c(C(=N\c3c(cccc3CC)CC)\c3ccccc3)cccc2C(=[N]1c1c(cccc1CC)CC)c1ccccc1)OS(=O)(=O)C(F)(F)F
• Title of publication: Harnessing Low-Valent Metal Centers through Non-Bonding Orbital Interactions
• Authors of publication: Titel Jurca; Ilia Korobkov; Glenn P. A. Yap; Serge I. Gorelsky; Darrin S. Richeson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10635 - 10641
• a: 8.894 ± 0.003 Å
• b: 15.832 ± 0.005 Å
• c: 26.407 ± 0.008 Å
• α: 90°
• β: 96.459 ± 0.006°
• γ: 90°
• Cell volume: 3695 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No