Information card for entry 7033505

Structure parameters

• Formula: C14 H18 B2 Br6 Co N6 O6
• Calculated formula: C14 H18 B2 Br6 Co N6 O6
• SMILES: [B]12(CCCC)O[N]3=C(C(=[N]4O[B]5(CCCC)O[N]6[Co]734([N](=C(C=6Br)Br)O1)[N](=C(C(=[N]7O5)Br)Br)O2)Br)Br
• Title of publication: First iron and cobalt(ii) hexabromoclathrochelates: structural, magnetic, redox, and electrocatalytic behavior.
• Authors of publication: Dolganov, Alexander V.; Belov, Alexander S.; Novikov, Valentin V.; Vologzhanina, Anna V.; Romanenko, Galina V.; Budnikova, Yulia G.; Zelinskii, Genrikh E.; Buzin, Michail I.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2476 - 2487
• a: 17.4551 ± 0.0011 Å
• b: 8.2748 ± 0.0005 Å
• c: 17.4449 ± 0.0011 Å
• α: 90°
• β: 91.634 ± 0.005°
• γ: 90°
• Cell volume: 2518.7 ± 0.3 ų
• Cell temperature: 70 ± 2 K
• Ambient diffraction temperature: 70 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No