Information card for entry 4345679

Structure parameters

• Formula: C74 H86 Br1.33 Cl0.68 N8 O6
• Calculated formula: C74 H86 Br1.326 Cl0.674 N8 O6
• Title of publication: A Functional Zn(II) Metallacycle Formed from an N-Heterocyclic Carbene Precursor: A Molecular Sensor for Selective Recognition of Fe(3+) and IO4(-) Ions.
• Authors of publication: Kumar, Girijesh; Guda, Ramu; Husain, Ahmad; Bodapati, Ramakrishna; Das, Samar K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5017 - 5025
• a: 18.9774 ± 0.0008 Å
• b: 16.3898 ± 0.0004 Å
• c: 23.4059 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7280.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No