Information card for entry 7035730

Structure parameters

• Formula: C47 H54 N4 O20 Zn
• Calculated formula: C47 H52 N4 O19 Zn
• SMILES: [Zn]1234([n]5c(cccc5C(=O)O1)C(=O)O4)[n]1c(C(=O)O2)cccc1C(=O)O3.Oc1c2c(cc(O)cc2)ccc1.[nH+]1ccc(cc1)CCCc1cc[nH+]cc1.c1c(cc2cccc(c2c1)O)O.O.O.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: 35.4376 ± 0.0015 Å
• b: 14.2504 ± 0.0006 Å
• c: 20.2796 ± 0.0009 Å
• α: 90°
• β: 105.902 ± 0.002°
• γ: 90°
• Cell volume: 9849.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No