Information card for entry 4337706

Structure parameters

• Formula: C23 H29 B Cl Fe N9 O4
• Calculated formula: C21 H23 B Cl Fe N9 O3
• SMILES: [Fe]12345[N](=C(C)c6cc[nH][n]16)O[B](c1ccccc1)(O[N]2=C(C)c1cc[nH][n]31)O[N]4=C(C)c1cc[nH][n]51.[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: 8.9159 ± 0.0014 Å
• b: 12.727 ± 0.002 Å
• c: 13.286 ± 0.002 Å
• α: 107.528 ± 0.003°
• β: 99.747 ± 0.003°
• γ: 106.006 ± 0.003°
• Cell volume: 1328.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No