Information card for entry 2012336

Structure parameters

• Chemical name: Potassium bis(4,5-dimercapto-1,3-dithiole-2-thionato)nickelate 2,3:11,12-dibenzo-1,4,7,10,13,16-hexaoxocyclooctadeca-2,11-diene propanone solvate
• Formula: C29 H30 K Ni O7 S10
• Calculated formula: C29 H30 K Ni O7 S10
• SMILES: [Ni]12([S]=C3SC(=S)SC3=[S]2)[S]=C2SC(=S)SC2=[S]1.[K+].O=C(C)C.O1c2c(OCCOCCOc3c(OCCOCC1)cccc3)cccc2
• Title of publication: Potassium bis(4,5-dimercapto-1,3-dithiole-2-thionato)nickelate 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene propanone solvate
• Authors of publication: Shitagami, Kozo; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi; Robertson, Neil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1271 - 1273
• a: 12.8232 ± 0.0005 Å
• b: 22.4666 ± 0.0008 Å
• c: 26.612 ± 0.001 Å
• α: 90°
• β: 90.201 ± 0.002°
• γ: 90°
• Cell volume: 7666.7 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes