Information card for entry 4337704

Structure parameters

• Formula: C22 H24 B Cl4 N9 O3 Zn
• Calculated formula: C22 H24 B Cl4 N9 O3 Zn
• SMILES: [Zn]12345[N](OB(O[N]2=C(C)c2[n]3[nH]cc2)(O[N]4=C(C)c2[n]5[nH]cc2)c2ccccc2)=C(C)c2[n]1[nH]cc2.[Cl-].ClC(Cl)Cl
• Title of publication: Chloride Ion-Aided Self-Assembly of Pseudoclathrochelate Metal Tris-pyrazoloximates.
• Authors of publication: Varzatskii, Oleg A.; Penkova, Larysa V.; Kats, Svitlana V.; Dolganov, Alexander V.; Vologzhanina, Anna V.; Pavlov, Alexander A.; Novikov, Valentin V.; Bogomyakov, Artem S.; Nemykin, Victor N.; Voloshin, Yan Z.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3062 - 3071
• a: 8.287 ± 0.004 Å
• b: 19.251 ± 0.009 Å
• c: 20.497 ± 0.009 Å
• α: 90°
• β: 119.719 ± 0.014°
• γ: 90°
• Cell volume: 2840 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No