Information card for entry 1551596

Structure parameters

• Formula: C23 H28 N Ni S10
• Calculated formula: C23 H28 N Ni S10
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.C[N+](C)(Cc1ccccc1)CCC1CCCCC1
• Title of publication: Crystal Structure of Benzyldimethyl(ω-cyclohexylethyl)ammonium Bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: KAKIHARA, Shunta; SAEKI, Masahiro; ICHIMURA, Shuhei; TAMAKI, Yoshinori; MIYAMURA, Kazuo
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2017
• Journal volume: 33
• Journal issue: 0
• Pages of publication: 15
• a: 7.9129 ± 0.0011 Å
• b: 17.27 ± 0.003 Å
• c: 21.673 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2961.7 ± 0.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No