Information card for entry 7127510

Structure parameters

• Formula: C126 H150 Co4 N6 O6 Se6
• Calculated formula: C126 H150 Co4 N6 O6 Se6
• SMILES: [Se]12[Co]345([Se]([Co]6781Oc1c(C(C)(C)C)cc(cc1C=[N]8c1c([Se]7[Co]789([N](=Cc%10c(O9)c(C(C)(C)C)cc(c%10)C(C)(C)C)c9c([Se]67)cccc9)[Se]6[Co]79%10([Se]8c8c([N]%10=Cc%10cc(cc(c%10O7)C(C)(C)C)C(C)(C)C)cccc8)Oc7c(C=[N]9c8c6cccc8)cc(cc7C(C)(C)C)C(C)(C)C)cccc1)C(C)(C)C)c1c([N]5=Cc5c(O3)c(cc(c5)C(C)(C)C)C(C)(C)C)cccc1)Oc1c(C=[N]4c3c2cccc3)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: The range of antiferromagnetic coupling governs the conductivity: semiconducting behavior and ammonia gas sensing property of diamagnetic hexaradical-containing tetranuclear Co^III₄ cluster and its nonradical congener.
• Authors of publication: Sarkar, Prasenjit; Konch, Tukhar Jyoti; Kamilya, Tapas; Raidongia, Kalyan; Acharya, Somobrata; Mukherjee, Chandan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 96
• Pages of publication: 15220 - 15223
• a: 17.1932 ± 0.0006 Å
• b: 19.1994 ± 0.0006 Å
• c: 21.9119 ± 0.0007 Å
• α: 98.522 ± 0.002°
• β: 101.989 ± 0.003°
• γ: 110.296 ± 0.003°
• Cell volume: 6442 ± 0.4 ų
• Cell temperature: 104 ± 6 K
• Ambient diffraction temperature: 104 ± 6 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: 0.0811
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No