Information card for entry 2018058

Structure parameters

• Chemical name: Diammonium hexakis(thiocyanato-κ<i>N</i>)rhenate(IV) dimethyl sulfone tetrasolvate
• Formula: C14 H32 N8 O8 Re S10
• Calculated formula: C14 H32 N8 O8 Re S10
• SMILES: C(=N[Re](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S)=S.CS(=O)(=O)C.CS(=O)(=O)C.[NH4+].CS(=O)(=O)C.CS(=O)(=O)C.[NH4+]
• Title of publication: Diammonium hexakis(thiocyanato-κ<i>N</i>)rhenate(IV) dimethyl sulfone tetrasolvate
• Authors of publication: Kochel, Andrzej; Hołyńska, Małgorzata
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m134 - m136
• a: 13.128 ± 0.003 Å
• b: 9.493 ± 0.003 Å
• c: 15.412 ± 0.004 Å
• α: 90°
• β: 113.57 ± 0.03°
• γ: 90°
• Cell volume: 1760.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No