Information card for entry 7039753

Structure parameters

• Formula: C38 H24 Cl2 N18 Zn2
• Calculated formula: C38 H24 Cl2 N18 Zn2
• SMILES: N(=N#N)[Zn]12([n]3c(nc4ccc(cc4c3c3ccccc3)Cl)c3[n]1cccc3)[N](=N#N)[Zn]1([n]3c(nc4ccc(cc4c3c3ccccc3)Cl)c3[n]1cccc3)(N=N#N)[N]2=N#N
• Title of publication: Anion directed structural diversity in zinc complexes with conformationally flexible quinazoline ligand: structural, spectral and theoretical studies.
• Authors of publication: Dwivedi, Nidhi; Panja, Sumit Kumar; Monika, ?; Saha, Satyen; Sunkari, Sailaja S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 12053 - 12068
• a: 12.36 ± 0.005 Å
• b: 7.813 ± 0.005 Å
• c: 19.833 ± 0.005 Å
• α: 90°
• β: 96.586 ± 0.005°
• γ: 90°
• Cell volume: 1902.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No