Information card for entry 4504619

Structure parameters

• Chemical name: bis(6,7-dicyanodipyridoquinoxaline)cobalt(II) bromide
• Formula: C32 H12 Br2 Co N12
• Calculated formula: C32 H12 Br2 Co N12
• SMILES: Br[Co]12([n]3cccc4c3c3c(ccc[n]13)c1nc(C#N)c(C#N)nc41)([n]1cccc3c1c1c(ccc[n]21)c1nc(C#N)c(C#N)nc31)Br
• 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: 8.4282 ± 0.0002 Å
• b: 12.8044 ± 0.0002 Å
• c: 27.6508 ± 0.0006 Å
• α: 90°
• β: 97.939 ± 0.001°
• γ: 90°
• Cell volume: 2955.42 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No