Information card for entry 4343539

Structure parameters

• Formula: C38 H66 B2 Cl6 Fe N6 O6
• Calculated formula: C38 H66 B2 Cl6 Fe N6 O6
• SMILES: [B]12(CCCCCCCCCCCCCCCC)O[N]3=C(C(=[N]4[Fe]5673[N](=C(C(=[N]6O[B](CCCCCCCCCCCCCCCC)(O4)O[N]5=C(C(=[N]7O2)Cl)Cl)Cl)Cl)O1)Cl)Cl
• Title of publication: Synthesis and Temperature-Induced Structural Phase and Spin Transitions in Hexadecylboron-Capped Cobalt(II) Hexachloroclathrochelate and Its Diamagnetic Iron(II)-Encapsulating Analogue.
• Authors of publication: Vologzhanina, Anna V.; Belov, Alexander S.; Novikov, Valentin V.; Dolganov, Alexander V.; Romanenko, Galina V.; Ovcharenko, Victor I.; Korlyukov, Alexander A.; Buzin, Mikhail I.; Voloshin, Yan Z.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 5827 - 5838
• a: 44.7655 ± 0.0019 Å
• b: 7.9046 ± 0.0004 Å
• c: 13.8872 ± 0.0006 Å
• α: 90°
• β: 102.43 ± 0.003°
• γ: 90°
• Cell volume: 4798.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No