Information card for entry 4322199

Structure parameters

• Formula: C18 H26 Br3 N5 O
• Calculated formula: C18 H24 Br3 N5 O
• SMILES: [Br-].[Br-].[Br-].n1c2ccc3c1c1c(cc3)ccc(n1)C[NH2+]CC[NH2+]CC[NH2+]C2.O
• Title of publication: Effect of Protonation and Zn(II) Coordination on the Fluorescence Emission of a Phenanthroline-Containing Macrocycle. An Unusual Case of "Nonemissive" Zn(II) Complex
• Authors of publication: Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Claudia Giorgi; Vieri Fusi; Barbara Valtancoli; M. Alexandra Bernardo; Fernando Pina
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3806 - 3813
• a: 13.75 ± 0.006 Å
• b: 7.875 ± 0.009 Å
• c: 20.487 ± 0.009 Å
• α: 90°
• β: 90.48 ± 0.03°
• γ: 90°
• Cell volume: 2218 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1498
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.184
• Weighted residual factors for significantly intense reflections: 0.1363
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No