Information card for entry 7102515

Structure parameters

• Common name: (dl-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane N,N',N'',N''' )-(9,10-dioxophenanthrene-O,O')- cobalt(ii) hexafluorophosphate dichloromethane solvate
• Chemical name: (dl-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra-azacyclotetradecane N,N',N'',N''' )-(9,10-dioxophenanthrene-O,O')-cobalt(ii) hexafluorophosphate dichloromethane solvate
• Formula: C31.5 H44 Cl3 Co D3 F6 N4 O2 P
• Calculated formula: C31 H46 Cl3 Co F6 N4 O2 P
• Title of publication: Isotopic effects may induce cooperativity in valence tautomeric transition.
• Authors of publication: Cador, Olivier; Dei, Andrea; Sangregorio, Claudio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 652 - 653
• a: 20.303 ± 0.004 Å
• b: 12.647 ± 0.002 Å
• c: 29.649 ± 0.01 Å
• α: 90°
• β: 101.41 ± 0.02°
• γ: 90°
• Cell volume: 7463 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.2067
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No