Information card for entry 4315734

Structure parameters

• Formula: C28 H62 Cr2 N8 O12 S8 Zn2
• Calculated formula: C28 H62 Cr2 N8 O12 S8 Zn2
• SMILES: C(CO)[NH]1CC[O]2[Cr]3451[NH]1CC[O]5[Cr]567([NH](CC[O]47)CC[O]5[Zn]2(N=C=S)N=C=S)[NH](CCO)CC[O]6[Zn](N=C=S)(N=C=S)[O]3CC1.O=S(C)C.S(C)(C)=O.O=S(C)C.O=S(C)C
• Title of publication: CrIII-CrIII Interactions in Two Alkoxo-Bridged Heterometallic Zn2Cr2 Complexes Self-Assembled from Zinc Oxide, Reinecke's Salt, and Diethanolamine
• Authors of publication: Valentyna V. Semenaka; Oksana V. Nesterova; Volodymyr N. Kokozay; Viktoriya V. Dyakonenko; Roman I. Zubatyuk; Oleg V. Shishkin; Roman Boča; Julia Jezierska; Andrew Ozarowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5460 - 5471
• a: 9.782 ± 0.005 Å
• b: 11.095 ± 0.004 Å
• c: 12.188 ± 0.005 Å
• α: 93.36 ± 0.03°
• β: 94.28 ± 0.04°
• γ: 108.77 ± 0.04°
• Cell volume: 1244.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No