Information card for entry 7022410

Structure parameters

• Formula: C51 H48 N Ni O14 S10
• Calculated formula: C51 H48 N Ni O14 S10
• SMILES: O1CCOc2c(OCCOCCOc3c(OCC1)cccc3)cccc2.O1c2ccccc2OCCOCCOc2ccccc2OCCOCC1.O.O.c1cccc[nH+]1.C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2
• Title of publication: Molecular motion in pyridazinium/crown ether supramolecular cation salts of a nickel dithiolene complex.
• Authors of publication: Liu, Zun-qi; Kubo, Kazuya; Lin, Li; Hoshino, Norihisa; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2930 - 2939
• a: 10.1033 ± 0.0003 Å
• b: 15.7356 ± 0.0007 Å
• c: 17.8817 ± 0.0006 Å
• α: 86.1276 ± 0.0016°
• β: 83.8303 ± 0.001°
• γ: 89.2463 ± 0.0015°
• Cell volume: 2819.89 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No