Information card for entry 1516398

Structure parameters

• Formula: C21 H15 N6 Ni S4
• Calculated formula: C21 H15 N6 Ni S4
• SMILES: [Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cc(cc[n+]1Cc1ccc(cc1)C)N
• Title of publication: Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.
• Authors of publication: Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 24
• Pages of publication: 8278 - 8283
• a: 12.137 ± 0.003 Å
• b: 26.69 ± 0.007 Å
• c: 7.526 ± 0.002 Å
• α: 90°
• β: 103.896 ± 0.005°
• γ: 90°
• Cell volume: 2366.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No