Information card for entry 7035727

Structure parameters

• Formula: C44 H42 N4 O17 Zn
• Calculated formula: C44 H42 N4 O17 Zn
• SMILES: [Zn]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(C(=O)O2)ccc1.Oc1ccc2c(cc(O)cc2)c1.Oc1ccc2c(c1)cc(O)cc2.[nH+]1ccc(c2cc[nH+]cc2)cc1.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: 9.7219 ± 0.0006 Å
• b: 31.1721 ± 0.0017 Å
• c: 14.6705 ± 0.0008 Å
• α: 90°
• β: 97.112 ± 0.003°
• γ: 90°
• Cell volume: 4411.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0727
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No