Information card for entry 7009476

Structure parameters

• Formula: C14 H10 Mn N6 S4
• Calculated formula: C14 H10 Mn N6 S4
• SMILES: C(=N[Mn](N=C=S)(N=C=S)N=C=S)=S.c1cc(cc[nH+]1)c1cc[nH+]cc1
• Title of publication: Organic‒inorganic hybrid materials assembled through weak intermolecular interactions. Synthesis, structures and non-linear optical properties of [4,4'-bipyH2][M(NCS)4] (M = Mn2+, Co2+ or Zn2+; 4,4'-bipy = 4,4'-bipyridine)
• Authors of publication: Chen, Hong-Ji; Zhang, Ling-Zhi; Cai, Zhi-Gang; Yang, Guang; Chen, Xiao-Ming
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2463
• a: 12.755 ± 0.004 Å
• b: 13.169 ± 0.004 Å
• c: 5.51 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 925.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No