Information card for entry 2230576

Structure parameters

• Chemical name: Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide octasolvate
• Formula: C30 H84 Cr2 Cu N16 O10 S16
• Calculated formula: C30 H84 Cr2 Cu N16 O10 S16
• SMILES: C(=N[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3])=S.C(=N[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3])=S.CS(C)=O.O.O=S(C)C.O=S(C)C.O=S(C)C.[Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.CS(C)=O.O.O=S(C)C.O=S(C)C.O=S(C)C
• Title of publication: Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide octasolvate
• Authors of publication: Nikitina, Vitalina M.; Nesterova, Oksana V.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Rusanova, Julia A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m849 - m850
• a: 12.2609 ± 0.0011 Å
• b: 12.2772 ± 0.0012 Å
• c: 13.8578 ± 0.0012 Å
• α: 72.466 ± 0.008°
• β: 89.664 ± 0.007°
• γ: 61.535 ± 0.01°
• Cell volume: 1724.9 ± 0.3 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: 0.05
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes