Information card for entry 7001581

Structure parameters

• Formula: C62 H98 Co N O7 Se2
• Calculated formula: C62 H92 Co N O7 Se2
• SMILES: [Co]1234([Se](c5c(c(cc(c5)C(C)(C)C)C(C)(C)C)O1)c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)[Se](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O3)c1cc(cc(c1O4)C(C)(C)C)C(C)(C)C.[NH+](CC)(CC)CC.O.O.O
• Title of publication: Geometrical isomers of [TEAH][Co(LSe)2]·xH2O: synthesis, structural, spectroscopic and computational studies
• Authors of publication: Mijanuddin, Md.; Jana, Atish D.; Ray, Ambarish; Drew, Michael G. B.; Das, Kalyan K.; Pramanik, Anup; Ali, Mahammad
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5164 - 5170
• a: 13.4883 ± 0.0012 Å
• b: 22.5226 ± 0.0015 Å
• c: 22.105 ± 0.002 Å
• α: 90°
• β: 93.774 ± 0.008°
• γ: 90°
• Cell volume: 6700.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No