Information card for entry 4300188

Structure parameters

• Formula: C30 H22 Cl2 Cu N6 O8
• Calculated formula: C30 H22 Cl2 Cu N6 O8
• SMILES: [Cu]123(OCl(=O)(=O)=O)[n]4c5c6[n](c4c4c([N]1=Cc1cccc7[n](c([n]2c17)c1c([N]3=Cc5ccc6)cccc1)C)cccc4)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural Trends in First-Row Transition-Metal Bis(benzimidazole) Complexes
• Authors of publication: Pramatha Payra; Huichang Zhang; Wai Him Kwok; Maosheng Duan; Judith Gallucci; Michael K. Chan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1076 - 1080
• a: 14.1489 ± 0.0002 Å
• b: 13.3826 ± 0.0002 Å
• c: 15.9805 ± 0.0002 Å
• α: 90°
• β: 106.575 ± 0.001°
• γ: 90°
• Cell volume: 2900.16 ± 0.07 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.1146
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No