Information card for entry 7223403

Structure parameters

• Formula: C39 H72 Br12 N6 S4 Zn
• Calculated formula: C39 H72 Br12 N6 S4 Zn
• SMILES: BrC(Br)(Br)Br.BrC(Br)(Br)Br.BrC(Br)(Br)Br.[Zn](N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: From single-point to three-point halogen bonding between zinc(ii) tetrathiocyanate and tetrabromomethane
• Authors of publication: Rosokha, Sergiy V.; Stern, Charlotte L.; Vinakos, Michael K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 488
• a: 13.6976 ± 0.0007 Å
• b: 16.1004 ± 0.0008 Å
• c: 14.1055 ± 0.0007 Å
• α: 90°
• β: 92.642 ± 0.002°
• γ: 90°
• Cell volume: 3107.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No