Information card for entry 4079815

Structure parameters

• Formula: C30 H28 In2 N2 O2 S2
• Calculated formula: C30 H28 In2 N2 O2 S2
• SMILES: C[In]12([n]3c(c4c([O]1[In]1(C)(C)[n]5c6c(cccc6)sc5c5c([O]21)cccc5)cccc4)sc1c3cccc1)C
• Title of publication: Diorgano-Gallium and -Indium Complexes Derived from Benzoazole Ligands: Synthesis, Characterization, Photoluminescence, and Computational Studies
• Authors of publication: Pal, Manoj K.; Kushwah, Nisha; Manna, Debashree; Wadawale, Amey; Sudarsan, V.; Ghanty, Tapan K.; Jain, Vimal K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 104
• a: 7.7032 ± 0.0016 Å
• b: 10 ± 0.004 Å
• c: 10.532 ± 0.003 Å
• α: 70.73 ± 0.03°
• β: 87.144 ± 0.018°
• γ: 74.28 ± 0.02°
• Cell volume: 736.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No