Information card for entry 7112030

Structure parameters

• Formula: C33 H48 Ga N5 O6 S3
• Calculated formula: C33 H48 Ga N5 O6 S3
• SMILES: C1CN(S(=O)(=O)c2c(C)cc(cc2C)C)[Ga]2([NH3])N(CCN1CCN2S(=O)(=O)c1c(cc(cc1C)C)C)S(=O)(=O)c1c(cc(cc1C)C)C
• Title of publication: Synthesis, structure and reactivity of FeII/III-NH3 complexes bearing a tripodal sulfonamido ligand
• Authors of publication: Nathaniel S. Sickerman; Sonja M. Peterson; Joseph W. Ziller; A. S. Borovik
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2515
• a: 13.645 ± 0.0009 Å
• b: 13.645 ± 0.0009 Å
• c: 12.2882 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1981.4 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No