Information card for entry 4102200

Structure parameters

• Common name: [H2PyN2dien(Me3)](2HCl).MeOH.0.25H2O
• Formula: C29 H40.5 Cl2 N6 O3.25
• Calculated formula: C29 H38.5 Cl2 N6 O3.25
• Title of publication: Reactions of the Terminal NiII-OH Group in Substitution and Electrophilic Reactions with Carbon Dioxide and Other Substrates: Structural Definition of Binding Modes in an Intramolecular NiII...FeII Bridged Site
• Authors of publication: Deguang Huang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4693 - 4701
• a: 7.857 ± 0.002 Å
• b: 13.443 ± 0.004 Å
• c: 15.249 ± 0.005 Å
• α: 73.508 ± 0.005°
• β: 77.465 ± 0.005°
• γ: 83.423 ± 0.005°
• Cell volume: 1505.1 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No