Information card for entry 7048567

Structure parameters

• Formula: C20 H44 B Fe N2 Na O10
• Calculated formula: C20 H44 B Fe N2 Na O10
• SMILES: [BH2]1[H][Fe](N=O)(N=O)[H]1.C1CCC[O]1[Na]12345([O]6CCCC6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 9.3348 ± 0.0007 Å
• b: 17.2988 ± 0.0012 Å
• c: 18.2151 ± 0.0013 Å
• α: 91.687 ± 0.002°
• β: 99.237 ± 0.002°
• γ: 91.912 ± 0.003°
• Cell volume: 2899.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No