Information card for entry 8102773

Structure parameters

• Formula: C21 H16 N4 Ni O5 S
• Calculated formula: C21 H16 N4 Ni O5 S
• Title of publication: Crystal structure of catena-aqua(5-methylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]nickel(II), Ni(H2O)(C9H6O4)(C12H8N4S)
• Authors of publication: Juan Miao; Xue-Feng Wei; Ling-Ling Shi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 561
• a: 10.11 ± 0.003 Å
• b: 11.154 ± 0.004 Å
• c: 14.71 ± 0.005 Å
• α: 69.24 ± 0.004°
• β: 82.439 ± 0.004°
• γ: 63.212 ± 0.004°
• Cell volume: 1383.8 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No