Information card for entry 4301362

Structure parameters

• Formula: C99 H115 Ga30 N19 S48
• Calculated formula: C99 H115 Ga30 N19 S48
• SMILES: c1[n](ccc(c1)c1ccncc1)[Ga]12S[Ga]34[S]5[Ga]6(S2)[S]2[Ga]7(S1)[S]3[Ga]13S[Ga]([n]8ccc(cc8)c8ccncc8)(S7)S[Ga]72[S]1[Ga]5(S[Ga]([n]1cc(cc(c1)C)C)(S6)S7)S[Ga]([n]1ccc(c2ccncc2)cc1)(S4)S3.c1c(cc(c[nH+]1)C)C.c1[nH+]cc(cc1C)C.[Ga]12([NH3])S[Ga]34[S]5[Ga]6(S1)[S]1[Ga]7(S2)[S]3[Ga]23S[Ga]([n]8ccc(cc8)C)(S7)S[Ga]71S[Ga]([n]1ccc(cc1)C)(S[Ga]5([S]27)S[Ga]([n]1ccc(c2cc[n](cc2)[Ga]25S[Ga]78S[Ga]9([NH3])S[Ga]%10%11[S]7[Ga]7(S[Ga]([n]%12ccc(cc%12)C)(S%11)S[Ga]%11%12[S]%10[Ga]%10(S9)[S]8[Ga](S[Ga]([n]8ccc(cc8)C)(S%10)S%11)([S]7%12)S2)S5)cc1)(S4)S3)S6.c1c(cc(c[nH+]1)C)C.c1[nH+]cc(cc1C)C
• Title of publication: Zero-Dimensional Units of Ligand-Bridged Gallium-Sulfide Supertetrahedra
• Authors of publication: Paz Vaqueiro; M. Lucia Romero
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 810 - 812
• a: 14.8534 ± 0.0006 Å
• b: 34.1528 ± 0.0015 Å
• c: 21.0321 ± 0.0009 Å
• α: 90°
• β: 91.63 ± 0.003°
• γ: 90°
• Cell volume: 10665 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No