Information card for entry 8102451

Structure parameters

• Formula: C50 H40 Ba N10 O4 S2
• Calculated formula: C50 H40 Ba N10 O4 S2
• Title of publication: Crystal structure of tetraaqua-bis(1,10-phenanthroline)barium(II) dithiocyanate — 1,10-phenanthroline (1:2), [Ba(H2O)4(C12H8N2)2](NCS)2 · 2C12H8N2
• Authors of publication: Li Han; Jing-Yuan Zhang; Wei-Shan Zhu; Wen-Xia Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 405
• a: 6.981 ± 0.005 Å
• b: 12.148 ± 0.005 Å
• c: 14.32 ± 0.005 Å
• α: 76.397 ± 0.005°
• β: 87.013 ± 0.005°
• γ: 77.94 ± 0.005°
• Cell volume: 1154.3 ± 1 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: 0.0304
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No