Information card for entry 4501128

Structure parameters

• Formula: C50 H64 N2 Ni2 O12 S20
• Calculated formula: C50 H64 N2 Ni2 O12 S20
• SMILES: O1CCOCCOCCOCCOc2ccccc2OCC1.O1c2c(OCCOCCOCCOCCOCC1)cccc2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[NH3+]C1CCC([NH3+])CC1
• Title of publication: Polymorphs and Structural Phase Transition of [Ni(dmit)2]−Crystals Induced by Flexible (trans-Cyclohexane-1,4-diammonium)(Benzo[18]crown-6)2Supramolecule
• Authors of publication: Ye, Qiong; Akutagawa, Tomoyuki; Hoshino, Norihisa; Kikuchi, Takemitsu; Noro, Shin-ichiro; Xiong, Ren-Gen; Nakamura, Takayoshi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4175
• a: 14.5281 ± 0.001 Å
• b: 21.3432 ± 0.0011 Å
• c: 24.6908 ± 0.0013 Å
• α: 90°
• β: 118.168 ± 0.003°
• γ: 90°
• Cell volume: 6749.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.25
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No