Information card for entry 1553039

Structure parameters

• Formula: C44 H54 Cl2 N10 O6 Zn2
• Calculated formula: C44 H54 Cl2 N10 O6 Zn2
• SMILES: c1(ccccc1)C(=C(c1ccccc1)\c1ccc(cc1)C[N]12CCN3CCN4CCN(CC1)[Zn]234Cl)\c1ccc(cc1)C[N]12CCN3CCN4CCN(CC1)[Zn]234Cl.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: The dicyclen‒TPE zinc complex as a novel fluorescent ensemble for nanomolar pyrophosphate sensing in 100% aqueous solution
• Authors of publication: Xu, Hao-Ran; Li, Kun; Wang, Ming-Qi; Wang, Bo-Lin; Wang, Xin; Yu, Xiao-Qi
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 11
• Pages of publication: 1276
• a: 13.7485 ± 0.0011 Å
• b: 14.2439 ± 0.0012 Å
• c: 16.1369 ± 0.0012 Å
• α: 96.785 ± 0.007°
• β: 111.858 ± 0.007°
• γ: 102.58 ± 0.007°
• Cell volume: 2792.4 ± 0.4 ų
• Cell temperature: 145.2 ± 0.3 K
• Ambient diffraction temperature: 145.2 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.3085
• Weighted residual factors for all reflections included in the refinement: 0.3414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No