Information card for entry 4314184

Structure parameters

• Formula: C25 H24 N4
• Calculated formula: C25 H24 N4
• SMILES: c1nc2ccccc2n1Cc1c(cc(c(c1C)Cn1cnc2c1cccc2)C)C
• Title of publication: Formation of Dinuclear, Macrocyclic, and Chain Structures from HgI2 and a Semirigid Benzimidazole-Based Bridging Ligand: An Example of Ring-Opening Supramolecular Isomerism
• Authors of publication: Cheng-Yong Su; Andrea M. Goforth; Mark D. Smith; Hans-Conrad zur Loye
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5685 - 5692
• a: 9.379 ± 0.0006 Å
• b: 9.5923 ± 0.0006 Å
• c: 21.8575 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966.4 ± 0.2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No