Information card for entry 2020444

Structure parameters

• Chemical name: Bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2)
• Formula: C28 H38 Cl4 N16 O2 S4 Zn
• Calculated formula: C28 H38 Cl4 N16 O2 S4 Zn
• SMILES: C(=N[Zn](N=C=S)(N=C=S)N=C=S)=S.O.c1(C)[nH+]c(c(c(n1)N)Cl)C.c1(C)nc(c(c(n1)N)Cl)C.O.c1(C)[nH+]c(c(c(n1)N)Cl)C.c1(C)nc(c(c(n1)N)Cl)C
• Title of publication: Supramolecular hydrogen-bonding patterns in the organic‒inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2)
• Authors of publication: Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 337 - 340
• a: 19.4354 ± 0.0007 Å
• b: 16.7556 ± 0.0006 Å
• c: 15.3266 ± 0.0006 Å
• α: 90°
• β: 119.483 ± 0.0011°
• γ: 90°
• Cell volume: 4344.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes