Information card for entry 1100911

Structure parameters

• Common name: Sodium nitroprusside, deuterated
• Chemical name: disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide)
• Formula: C5 D4 Fe N6 Na2 O3
• Calculated formula: C5 D4 Fe N6 Na2 O3
• SMILES: C(#N)[Fe](C#N)(C#N)(N=O)(C#N)C#N.[Na+].[Na+].O([2H])[2H].O([2H])[2H]
• Title of publication: Na~2~Fe(CN)~5~NO.2D~2~O at 11 and 293 K by X-ray and at 15 K by neutron diffraction
• Authors of publication: Schultz, Arthur J.; Figgis, Brian N.; Sobolev, Alexandre N.
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2000
• Journal volume: 56
• Pages of publication: 1289 - 1291
• a: 6.207 ± 0.003 Å
• b: 11.915 ± 0.005 Å
• c: 15.583 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1152.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No