Information card for entry 4337011

Structure parameters

• Formula: C55 H87 Ga4 N3 Pd3
• Calculated formula: C55 H87 Ga4 N3 Pd3
• SMILES: [Pd]1234([Ga]56789([c]%10([c]9([c]8([c]7([c]5%10C)C)C)C)C)[Pd]51([Ga]17892[c]2([c]9([c]8([c]1([c]72C)C)C)C)C)([Pd]36([Ga]12365[c]5([c]1([c]3([c]2([c]65C)C)C)C)C)([Ga]12354[c]4([c]5([c]1([c]2([c]34C)C)C)C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Clusters [Ma(GaCp*)b(CNR)c] (M = Ni, Pd, Pt): Synthesis, Structure, and Ga/Zn Exchange Reactions
• Authors of publication: Mariusz Molon; Katharina Dilchert; Christian Gemel; Rüdiger W. Seidel; Julian Schaumann; Roland A. Fischer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 14275 - 14283
• a: 21.2442 ± 0.0003 Å
• b: 19.4977 ± 0.0003 Å
• c: 14.7554 ± 0.0003 Å
• α: 90°
• β: 90.271 ± 0.002°
• γ: 90°
• Cell volume: 6111.81 ± 0.18 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No