Information card for entry 7013333

Structure parameters

• Formula: C30 H51 N6 O0.5
• Calculated formula: C30 H51 N6 O0.5
• SMILES: C1NCc2ccc(CNCCCN(CCCNCc3ccc(CNCCCN(C)CC1)cc3)C)cc2.O
• Title of publication: Dinuclear copper and zinc complexes of a hexaazamacrocycle containing p-xylyl spacers and bridging anions: theoretical and spectroscopic studies
• Authors of publication: Sílvia Carvalho; Carla Cruz; Rita Delgado; Michael G. B. Drew; Vítor Félix
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 4261 - 4270
• a: 15.451 ± 0.011 Å
• b: 9.902 ± 0.017 Å
• c: 20.311 ± 0.013 Å
• α: 90°
• β: 102.82 ± 0.1°
• γ: 90°
• Cell volume: 3030 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1778
• Residual factor for significantly intense reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.3112
• Weighted residual factors for all reflections included in the refinement: 0.3512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No