Information card for entry 7012942

Structure parameters

• Formula: C42 H60 Br2 Ga4 N12 S5
• Calculated formula: C42 H60 Br2 Ga4 N12 S5
• SMILES: S1[Ga](S[Ga]2(S[Ga]1([n]1ccc(cc1)N(C)C)S[Ga](S2)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C.[Br-].[Br-]
• Title of publication: Preparation and structure of soluble complexes of the ternary compounds GaSBr and GaSeBr
• Authors of publication: Nogai, Stefan D.; Schmidbaur, Hubert
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 2488
• a: 18.8111 ± 0.0001 Å
• b: 18.8111 ± 0.0001 Å
• c: 38.354 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13571.8 ± 0.17 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No