Information card for entry 7009682

Structure parameters

• Formula: C30 H34 Cl2 N4 O2 Zn2
• Calculated formula: C30 H34 Cl2 N4 O2 Zn2
• SMILES: [Zn]123(Cl)[O]4[Zn]56(Cl)[O]1c1c7cc(cc1C=[N]5[C@H]1CCCC[C@@H]1[N]6=Cc1c4c(cc(c1)C)C=[N]2[C@H]1CCCC[C@@H]1[N]3=C7)C
• Title of publication: Formation of dinuclear macrocyclic and mononuclear acyclic complexes of a new trinucleating hexaaza triphenolic Schiff base macrocycle: structure and NLO properties
• Authors of publication: Korupoju, Srinivas R.; Mangayarkarasi, Nagarathinam; Ameerunisha, Sardar; Valente, Edward J.; Zacharias, Panthappally S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2845
• a: 8.74 ± 0.008 Å
• b: 15.318 ± 0.002 Å
• c: 11.285 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.04°
• γ: 90°
• Cell volume: 1457 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No