Information card for entry 4126740

Structure parameters

• Formula: C87 H72 I12 N24 Zn6
• Calculated formula: C87 H72 I12 N24 Zn6
• Title of publication: A Red Algal Bourbonane Sesquiterpene Synthase Defined by Microgram-scale NMR-coupled Crystalline Sponge XRD Analysis.
• Authors of publication: Kersten, Roland D.; Lee, Shoukou; Fujita, Daishi; Pluskal, Tomáš; Kram, Susan; Smith, Jennifer E.; Iwai, Takahiro; Noel, Joseph P.; Fujita, Makoto; Weng, Jing-Ke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 35.0105 ± 0.0005 Å
• b: 14.9044 ± 0.0002 Å
• c: 31.0306 ± 0.0005 Å
• α: 90°
• β: 102.03 ± 0.002°
• γ: 90°
• Cell volume: 15836.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No