Information card for entry 4350681

Structure parameters

• Formula: C56 H32 Co N18
• Calculated formula: C56 H32 Co N18
• SMILES: c1(c2c3c4cccc[n]4[Co]456([n]7ccccc7c7c(c8ccccn8)nc(c8ccccn8)c(c8cccc[n]58)[n]47)[n]3c(c(c3ccccn3)n2)c2cccc[n]62)ccccn1.C(#N)[C-](C#N)C#N.C(#N)[C-](C#N)C#N
• Title of publication: High-temperature spin crossover in a mononuclear six-coordinate cobalt(II) complex.
• Authors of publication: Palion-Gazda, Joanna; Świtlicka-Olszewska, Anna; Machura, Barbara; Grancha, Thais; Pardo, Emilio; Lloret, Francesc; Julve, Miguel
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10009 - 10011
• a: 8.9397 ± 0.0002 Å
• b: 16.202 ± 0.0004 Å
• c: 17.6187 ± 0.0006 Å
• α: 78.96 ± 0.003°
• β: 87.312 ± 0.002°
• γ: 77.093 ± 0.002°
• Cell volume: 2441.38 ± 0.12 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No