Information card for entry 7035731

Structure parameters

• Formula: C27 H32 N4 O13 Zn
• Calculated formula: C27 H32 N4 O13 Zn
• SMILES: [Zn]1234(OC(=O)c5[n]3c(C(=O)O1)ccc5)OC(=O)c1[n]4c(C(=O)O2)ccc1.[nH+]1ccc(CCCc2cc[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: 9.447 ± 0.0002 Å
• b: 11.2899 ± 0.0003 Å
• c: 14.6544 ± 0.0004 Å
• α: 99.037 ± 0.002°
• β: 101.948 ± 0.002°
• γ: 94.145 ± 0.002°
• Cell volume: 1501.22 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No