Information card for entry 7206318

Structure parameters

• Formula: C14 H10 Fe N3 O5 S4
• Calculated formula: C14 H10 Fe N3 O5 S4
• SMILES: C1(=O)C(=O)S[Fe]2(N=O)(S1)SC(=O)C(=O)S2.c1ccc(c2c[nH+]ccc2)c[nH+]1
• Title of publication: The use of [Fe(dithiooxalate)2(NO)]2− as a tecton in crystal engineering
• Authors of publication: Kara, Hulya; Adams, Christopher J.; Schwarz, Björn; Orpen, A. Guy
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5082
• a: 16.093 ± 0.003 Å
• b: 13.984 ± 0.003 Å
• c: 16.47 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3706.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No