Information card for entry 7114789

Structure parameters

• Formula: C57 H96 Ag2 Cl N O5 Si8 Ti2
• Calculated formula: C57 H96 Ag2 Cl N O5 Si8 Ti2
• SMILES: [Ag]1234([C]([Ti]56789%10%11%121([C]3#[C]4[Si](C)(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)C)[c]1([cH]%12[cH]%11[cH]%10[cH]91)[Si](C)(C)C)#[C]2[Si](C)(C)C)[N]#C[Ag]1234[C]([Ti]56789%10%11%121([C]3#[C]4[Si](C)(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)C)[c]1([cH]9[cH]%10[cH]%11[cH]%121)[Si](C)(C)C)#[C]2[Si](C)(C)C.Cl(=O)(=O)(=O)[O-].O1CCCC1
• Title of publication: A cross-shaped Ag5Ti4 molecule based on a [Ag(CN)4]3‒ core
• Authors of publication: Stein, Thomas; Lang, Heinrich
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1502
• a: 12.607 ± 0.0002 Å
• b: 16.9396 ± 0.0002 Å
• c: 18.5179 ± 0.0003 Å
• α: 99.169 ± 0.001°
• β: 100.46 ± 0.001°
• γ: 103.546 ± 0.001°
• Cell volume: 3695.49 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No