Information card for entry 7127509

Structure parameters

• Formula: C120 H144 Co4 N6 O6 Se6
• Calculated formula: C120 H144 Co4 N6 O6 Se6
• SMILES: [Se]12[Co]34([Se]5[Co]678([Se]3c3ccccc3N8c3c(O6)c(C(C)(C)C)cc(c3)C(C)(C)C)Oc3c(N7c6c5cccc6)cc(C(C)(C)C)cc3C(C)(C)C)([Se]3[Co]561([Se]1[Co]789([Se]5c5c(N8c8c(O7)c(cc(c8)C(C)(C)C)C(C)(C)C)cccc5)Oc5c(N9c7c1cccc7)cc(cc5C(C)(C)C)C(C)(C)C)Oc1c(N6c5c3cccc5)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(N4c3c2cccc3)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: 16.0226 ± 0.0004 Å
• b: 17.1096 ± 0.0004 Å
• c: 23.7566 ± 0.0006 Å
• α: 93.645 ± 0.002°
• β: 98.841 ± 0.002°
• γ: 94.484 ± 0.002°
• Cell volume: 6396.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0839
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No