Information card for entry 2241036

Structure parameters

• Formula: C16 H44 Cl5 Cr N4 O4 Zn
• Calculated formula: C16 H44 Cl5 Cr N4 O4 Zn
• SMILES: [Cr]123([OH2])([NH]4CC[NH]3C(C[C@@H]([NH]2CC[NH]1C(C[C@@H]4C)(C)C)C)(C)C)Cl.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O.[Cr]123([OH2])([NH]4CC[NH]3C(C[C@H]([NH]2CC[NH]1C(C[C@H]4C)(C)C)C)(C)C)Cl.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O
• Title of publication: Crystal structure of <i>cis</i>-aquachlorido(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)chromium(III) tetrachloridozincate trihydrate from synchrotron data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1054 - 1057
• a: 9.101 ± 0.0018 Å
• b: 9.583 ± 0.0019 Å
• c: 17.007 ± 0.003 Å
• α: 81.73 ± 0.03°
• β: 75.8 ± 0.03°
• γ: 74.9 ± 0.03°
• Cell volume: 1383.2 ± 0.5 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes