Information card for entry 2224604

Structure parameters

• Chemical name: Bis(benzo-15-crown-5-κ^5^<i>O</i>)barium tetrakis(isothiocyanato-κ<i>N</i>)cobaltate(II)
• Formula: C32 H40 Ba Co N4 O10 S4
• Calculated formula: C32 H40 Ba Co N4 O10 S4
• SMILES: N(=C=S)[Co](N=C=S)(N=C=S)N=C=S.[Ba]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4c1c9cccc1)[O]1CC[O]5CC[O]6CC[O]7CC[O]8c2c1cccc2
• Title of publication: Bis(benzo-15-crown-5-κ^5^<i>O</i>)barium tetrakis(isothiocyanato-κ<i>N</i>)cobaltate(II)
• Authors of publication: Cao, Zhiqiang; Liu, Kai; Niu, Meiju; Wang, Daqi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m68
• a: 12.5772 ± 0.0013 Å
• b: 12.5772 ± 0.0013 Å
• c: 23.758 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3254.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes