Information card for entry 7022409

Structure parameters

• Formula: C51 H48 N Ni O14 S10
• Calculated formula: C51 H48 N Ni O14 S10
• SMILES: O1CCOc2c(OCCOCCOc3c(OCC1)cccc3)cccc2.O1c2c(OCCOCCOc3c(OCCOCC1)cccc3)cccc2.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: 10.2958 ± 0.0006 Å
• b: 15.7476 ± 0.001 Å
• c: 17.9889 ± 0.0011 Å
• α: 93.607 ± 0.002°
• β: 97.2395 ± 0.0017°
• γ: 90.1366 ± 0.0019°
• Cell volume: 2887.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No