Information card for entry 7023198

Structure parameters

• Formula: C54 H108 Gd N9 S6
• Calculated formula: C54 H108 Gd N9 S6
• SMILES: [Gd](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, structure and light scattering properties of tetraalkylammonium metal isothiocyanate salts.
• Authors of publication: Savard, Didier; Leznoff, Daniel B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 14982 - 14991
• a: 12.2313 ± 0.0008 Å
• b: 12.7903 ± 0.0008 Å
• c: 22.5105 ± 0.0014 Å
• α: 90.806 ± 0.004°
• β: 91.127 ± 0.004°
• γ: 96.777 ± 0.004°
• Cell volume: 3495.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No