Information card for entry 2013000

Structure parameters

• Chemical name: trans-Bis(isothiocyanato-κN)bis(methanol-κO)bis[2,4,6-tri(4-pyridyl)- 1,3,5-triazine-κN^4^]manganese(II)
• Formula: C40 H32 Mn N14 O2 S2
• Calculated formula: C40 H32 Mn N14 O2 S2
• SMILES: c1(c2cc[n](cc2)[Mn](N=C=S)([OH]C)([n]2ccc(c3nc(c4ccncc4)nc(n3)c3ccncc3)cc2)(N=C=S)[OH]C)nc(nc(c2ccncc2)n1)c1ccncc1
• Title of publication: <i>trans</i>-Bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-κ<i>N</i>^2^]manganese(II)
• Authors of publication: Kim, Jinkwon; Han, Sujin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: m521 - m522
• a: 8.871 ± 0.002 Å
• b: 8.875 ± 0.002 Å
• c: 14.161 ± 0.004 Å
• α: 106.54 ± 0.02°
• β: 100.6 ± 0.02°
• γ: 100.93 ± 0.03°
• Cell volume: 1015.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes