Information card for entry 7040646

Structure parameters

• Formula: C72 H84 N16 S10 Sn6
• Calculated formula: C72 H84 N16 S10 Sn6
• SMILES: C1(C)(C)[Sn]23(S[Sn]45([N](/N=C(\C)c6nc(c7ncccc7)ccc6)=C(CC5(C)C)C)S[Sn]5([S]24)(S[Sn]24(S[Sn]67(C(C)(C)CC(C)=[N]6/N=C(C)/c6nc(ccc6)c6ncccc6)S[Sn]6([N](/N=C(C)/c8nc(ccc8)c8ncccc8)=C(CC6(C)C)C)(S2)[S]47)S5)S3)[N](=C(C1)C)/N=C(C)/c1nc(ccc1)c1ccccn1
• Title of publication: {[Ir3(cod)3(μ3-S)2](μ3-S)SnCl}2 - a ternary Ir-Sn-S cluster with the iridium atoms in three different chemical environments.
• Authors of publication: Leusmann, Eliza; Geringer, Eugenie; Weinert, Bastian; Dehnen, Stefanie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15298 - 15302
• a: 10.8761 ± 0.0002 Å
• b: 38.3489 ± 0.0007 Å
• c: 10.6185 ± 0.0002 Å
• α: 90°
• β: 94.92 ± 0.002°
• γ: 90°
• Cell volume: 4412.51 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No