Information card for entry 7035728

Structure parameters

• Formula: C24 H28 N4 O14 Zn
• Calculated formula: C24 H16 N4 O14 Zn
• SMILES: [Zn]1234(OC(=O)c5[n]4c(C(=O)O1)ccc5)OC(=O)c1[n]3c(C(=O)O2)ccc1.[nH+]1ccc(c2cc[nH+]cc2)cc1.O.O.O.O.O.O
• Title of publication: A modular approach for molecular recognition by zinc dipicolinate complexes.
• Authors of publication: Shankar, Krapa; Kirillov, Alexander M.; Baruah, Jubaraj B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14411 - 14423
• a: 15.5716 ± 0.0006 Å
• b: 18.7124 ± 0.0007 Å
• c: 20.0292 ± 0.0007 Å
• α: 90°
• β: 101.267 ± 0.002°
• γ: 90°
• Cell volume: 5723.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No