Information card for entry 2200493

Structure parameters

• Common name: Bis([9]aneS~3~)nickel(II) dibromide tetrahydrate
• Chemical name: Bis(1,4,7-trithiacyclononane-S,S',S")nickel(II) dibromide tetrahydrate
• Formula: C12 H32 Br2 Ni O4 S6
• Calculated formula: C12 H32 Br2 Ni O4 S6
• SMILES: [Ni]1234([S]5CC[S]1CC[S]2CC5)[S]1CC[S]3CC[S]4CC1.[Br-].O.O.[Br-].O.O
• Title of publication: Bis(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')nickel(II) dibromide tetrahydrate
• Authors of publication: Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Hubberstey, Peter; Keppie, Ian J.; Schröder, Martin; Marr, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: m376 - m377
• a: 7.654 ± 0.003 Å
• b: 8.972 ± 0.004 Å
• c: 9.132 ± 0.005 Å
• α: 93.34 ± 0.04°
• β: 102.63 ± 0.04°
• γ: 107.79 ± 0.04°
• Cell volume: 577.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes