Information card for entry 4504618

Structure parameters

• Chemical name: tris(6,7-dicyanodipyridoquinoxaline)nickel(II) bromide hydrate
• Formula: C48 H24 Br2 N18 Ni O3
• Calculated formula: C48 H18 Br2 N18 Ni O3
• Title of publication: Extended Structures of Transition Metal Complexes of 6,7-Dicyanodipyridoquinoxaline: π-Stacking, Weak Hydrogen Bonding, and CN···π Interactions
• Authors of publication: Stephenson, Maria D.; Hardie, Michaele J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 423
• a: 20.006 ± 0.004 Å
• b: 13.969 ± 0.003 Å
• c: 21.922 ± 0.004 Å
• α: 90°
• β: 110.71 ± 0.03°
• γ: 90°
• Cell volume: 5731 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.3419
• Weighted residual factors for all reflections included in the refinement: 0.369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.503
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No