Information card for entry 7052988

Structure parameters

• Formula: C44 H44 Cl4 N8 Zn2
• Calculated formula: C44 H44 Cl4 N8 Zn2
• SMILES: c1cn2c(C)[n]1[Zn](Cl)(Cl)[n]1ccn(c1C)Cc1ccc(cc1)c1ccc(Cn3cc[n](c3C)[Zn](Cl)(Cl)[n]3ccn(c3C)Cc3ccc(c4ccc(C2)cc4)cc3)cc1
• Title of publication: Single-crystal to single-crystal transformations in discrete solvated metallocycles: the role of the metal ion
• Authors of publication: Jacobs, Tia; Barbour, Leonard J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 71
• a: 20.01 ± 0.005 Å
• b: 14.658 ± 0.003 Å
• c: 17.146 ± 0.004 Å
• α: 90°
• β: 118.325 ± 0.003°
• γ: 90°
• Cell volume: 4426.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No