Information card for entry 7105416

Structure parameters

• Formula: C41 H50 B N7 O5 Zn
• Calculated formula: C41 H50 B N7 O5 Zn
• SMILES: [Zn]123(OC(=O)C)[N](CC[N]1=C1OCCN1)(CC[N]2=C1OCCN1)CC[N]3=C1OCCN1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Utilizing tautomerization of 2-amino-oxazoline in hydrogen bonding tripodal ligands
• Authors of publication: Park, Young Jun; Sickerman, Nathaniel S.; Ziller, Joseph W.; Borovik, A. S.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2584
• a: 11.2142 ± 0.0005 Å
• b: 12.9201 ± 0.0006 Å
• c: 14.3636 ± 0.0006 Å
• α: 88.7516 ± 0.0005°
• β: 76.4113 ± 0.0005°
• γ: 71.5359 ± 0.0005°
• Cell volume: 1915.61 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No