Information card for entry 7048568

Structure parameters

• Formula: C21 H41 Fe N2 Na O10 S2
• Calculated formula: C21 H41 Fe N2 Na O10 S2
• SMILES: [CH](=[S]1)(S2)[Fe]12(N=O)N=O.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Transformation of the hydride-containing dinitrosyl iron complex [(NO)₂Fe(η²-BH₄)]^- into [(NO)₂Fe(η³-HCS₂)]^-via reaction with CS₂.
• Authors of publication: Huang, Huang-Chia; Ching, Wei-Min; Tseng, Yu-Ting; Chen, Chien-Hong; Lu, Tsai-Te
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 5897 - 5902
• a: 17.1637 ± 0.0004 Å
• b: 9.4306 ± 0.0002 Å
• c: 18.6308 ± 0.0005 Å
• α: 90°
• β: 90.166 ± 0.001°
• γ: 90°
• Cell volume: 3015.64 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No