Information card for entry 2240596

Structure parameters

• Chemical name: Bis[<i>trans</i>-(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)bis(thiocyanato-κ<i>N</i>)chromium(III)] tetrachloridozincate
• Formula: C24 H48 Cl4 Cr2 N12 S4 Zn
• Calculated formula: C24 H48 Cl4 Cr2 N12 S4 Zn
• SMILES: C1CC[NH]2[Cr]34([NH]1CC[NH]4CCC[NH]3CC2)(N=C=S)N=C=S.C1[NH]2[Cr]34(N=C=S)([NH](CC[NH]4CCC[NH]3C1)CCC2)N=C=S.[Zn](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Crystal structure of bis[<i>trans</i>-(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)bis(thiocyanato-κ<i>N</i>)chromium(III)] tetrachloridozincate from synchrotron data
• Authors of publication: Moon, Dohyun; Ryoo, Keon Sang; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 540 - 543
• a: 7.999 ± 0.0016 Å
• b: 16.532 ± 0.003 Å
• c: 15.43 ± 0.003 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 2000.5 ± 0.7 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes