Information card for entry 4314870

Structure parameters

• Formula: C13 H16 Cl N3 Pd
• Calculated formula: C13 H16 Cl N3 Pd
• SMILES: [Pd]12(c3c(c4[n]1cccc4)cccc3)[NH2]CC[NH2]2.[Cl-]
• Title of publication: Electronic Structures of PdII Dimers
• Authors of publication: John E. Bercaw; Alec C. Durrell; Harry B. Gray; Jennifer C. Green; Nilay Hazari; Jay A. Labinger; Jay R. Winkler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1801 - 1810
• a: 16.0378 ± 0.0007 Å
• b: 8.6175 ± 0.0004 Å
• c: 18.8053 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No