Information card for entry 7209884

Structure parameters

• Formula: C12 H8 Br2 Co N4 S2
• Calculated formula: C12 H8 Br2 Co N4 S2
• SMILES: N(=C=S)[Co]([n]1c(Br)cccc1)(N=C=S)[n]1c(Br)cccc1
• Title of publication: Synthesis and crystal structures of Zn(ii) and Co(ii) coordination compounds with ortho substituted pyridine ligands: two structure types and polymorphism in the region of their coexistence
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Englert, Ulli; Näther, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5326
• a: 11.3517 ± 0.0007 Å
• b: 9.6554 ± 0.0005 Å
• c: 15.5866 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.37 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No