Information card for entry 4313000

Structure parameters

• Common name: [Zn2(OH)(O2CCH2C10H7)2(TACN-Me3)2](ClO4)
• Chemical name: bis-trimethyltriazocyclononane-bis-m-napthylacetato-m-hydroxo-dizinc perchlorate
• Formula: C43 H61 Cl N6 O10 Zn2
• Calculated formula: C43 H60 Cl N6 O10 Zn2
• SMILES: [Zn]1234([OH][Zn]56([O]=C(O1)Cc1cc7ccccc7cc1)([N]1(CC[N]5(CC[N]6(CC1)C)C)C)[O]=C(O4)Cc1cc4ccccc4cc1)[N]1(CC[N]2(CC[N]3(CC1)C)C)C.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Intramolecular Excimer Formation in a Naphthalene-Appended Dinuclear Iron-Oxo Complex
• Authors of publication: Laura B. Picraux; Brandon T. Weldon; James K. McCusker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 273 - 282
• a: 18.361 ± 0.003 Å
• b: 13.29 ± 0.002 Å
• c: 19.45 ± 0.003 Å
• α: 90°
• β: 101.553 ± 0.003°
• γ: 90°
• Cell volume: 4650 ± 1.3 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No