Information card for entry 7206316

Structure parameters

• Formula: C14 H12 Fe N3 O6 S4
• Calculated formula: C14 H12 Fe N3 O6 S4
• SMILES: C1(=O)C(=O)S[Fe]2(N=O)(S1)SC(=O)C(=O)S2.c1c[nH+]ccc1c1cc[nH+]cc1.O
• 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: 10.07 ± 0.002 Å
• b: 10.547 ± 0.002 Å
• c: 10.69 ± 0.002 Å
• α: 71.61 ± 0.03°
• β: 68.23 ± 0.03°
• γ: 62.68 ± 0.03°
• Cell volume: 922.1 ± 0.4 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No