Information card for entry 7052986

Structure parameters

• Formula: C44 H44 Cl4 Co2 N8
• Calculated formula: C44 H44 Cl4 Co2 N8
• SMILES: c1cn2c(C)[n]1[Co](Cl)(Cl)[n]1ccn(c1C)Cc1ccc(cc1)c1ccc(Cn3cc[n](c3C)[Co](Cl)(Cl)[n]3ccn(c3C)Cc3ccc(c4ccc(C2)cc4)cc3)cc1
• Title of publication: Single-crystal to single-crystal transformations in discrete solvated metallocycles: the role of the metal ion
• Authors of publication: Jacobs, Tia; Barbour, Leonard J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 71
• a: 20.02 ± 0.004 Å
• b: 14.595 ± 0.003 Å
• c: 17.102 ± 0.003 Å
• α: 90°
• β: 118.62 ± 0.03°
• γ: 90°
• Cell volume: 4386.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1992
• Residual factor for significantly intense reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No