Information card for entry 1540570

Structure parameters

• Formula: C36.42 H45.33 N8 O15.23 Zr
• Calculated formula: C36.432 H45.308 N8 O15.222 Zr
• Title of publication: p-SCN-Bn-HOPO: A Superior Bifunctional Chelator for (89)Zr ImmunoPET.
• Authors of publication: Deri, Melissa A.; Ponnala, Shashikanth; Kozlowski, Paul; Burton-Pye, Benjamin P; Cicek, Huseyin T.; Hu, Chunhua; Lewis, Jason S.; Francesconi, Lynn C.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2015
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 2579 - 2591
• a: 19.6642 ± 0.0008 Å
• b: 12.5427 ± 0.0005 Å
• c: 16.2481 ± 0.0007 Å
• α: 90°
• β: 91.706 ± 0.001°
• γ: 90°
• Cell volume: 4005.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No