Information card for entry 2200231

Structure parameters

• Formula: C16 H40 Mn2 N12 O8 S4
• Calculated formula: C16 H40 Mn2 N12 O8 S4
• SMILES: C1[N]2(CN3CN1CN(C3)C2)[Mn]([N]12CN3CN(C1)CN(C2)C3)([OH2])(N=C=S)(N=C=S)[OH2].C(=N[Mn](N=C=S)([OH2])([OH2])([OH2])[OH2])=S.O.O
• Title of publication: Diaquabis(hexamethylenetetramine-<i>N</i>)bis(isothiocyanato)manganese(II) tetraaquabis(isothiocyanato)manganese(II) dihydrate
• Authors of publication: Liu, Qi; Li, Baolong; Sun, Xiaoqiang; Xu, Zheng; Yu, Kaibei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: m151 - m153
• a: 7.969 ± 0.001 Å
• b: 9.111 ± 0.001 Å
• c: 13.076 ± 0.002 Å
• α: 94.34 ± 0.01°
• β: 96.83 ± 0.01°
• γ: 115.16 ± 0.01°
• Cell volume: 844.8 ± 0.2 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes