Information card for entry 2014292

Structure parameters

• Chemical name: hexa-μ~2~-aqua-μ~6~oxalato-dibarium(II) diisothiocyanate diisothiocyanate
• Formula: C4 H12 Ba2 N2 O10 S2
• Calculated formula: C4 H12 Ba2 N2 O10 S2
• SMILES: C(=O)([O-])C(=O)[O-].N#C[S-].O.O.O.C(#N)[S-].O.O.O.[Ba+2].[Ba+2]
• Title of publication: {[Ba~2~(C~2~O~4~)(H~2~O)~6~](NCS)~2~}~<i>n~</i>: a layered mixed-anion barium oxalate
• Authors of publication: Peresypkina, Eugenia V.; Virovets, Alexander V.; Akhmerkina, Jeanne V.; Serezhkina, Larisa B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m355 - m356
• a: 6.899 ± 0.0009 Å
• b: 6.9441 ± 0.0006 Å
• c: 9.6383 ± 0.001 Å
• α: 85.517 ± 0.008°
• β: 71.498 ± 0.009°
• γ: 67.037 ± 0.008°
• Cell volume: 402.63 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes