Information card for entry 7118905

Structure parameters

• Formula: C6 H12 Br2 N4 Pt
• Calculated formula: C6 H12 Br2 N4 Pt
• SMILES: C(#[N][Pt](Br)([N]#CN(C)C)Br)N(C)C
• Title of publication: Halogen bonding between metal centers and halocarbons.
• Authors of publication: Ivanov, Daniil M.; Novikov, Alexander S.; Ananyev, Ivan V.; Kirina, Yulia V.; Kukushkin, Vadim Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5565 - 5568
• a: 5.7573 ± 0.0004 Å
• b: 11.8165 ± 0.0006 Å
• c: 9.2197 ± 0.0007 Å
• α: 90°
• β: 108.047 ± 0.008°
• γ: 90°
• Cell volume: 596.37 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No