Information card for entry 4032009

Structure parameters

• Formula: C177 H209 Cl3 Mg4 N20 O4 S2
• Calculated formula: C177 H209 Cl3 Mg4 N20 O4 S2
• Title of publication: A Nonempirical Approach for Direct Determination of the Absolute Configuration of 1,2-Diols and Amino Alcohols Using Mg(II)bisporphyrin.
• Authors of publication: Ikbal, Sk Asif; Dhamija, Avinash; Brahma, Sanfaori; Rath, Sankar Prasad
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5440 - 5449
• a: 13.376 ± 0.002 Å
• b: 24.659 ± 0.004 Å
• c: 24.538 ± 0.004 Å
• α: 90°
• β: 90.141 ± 0.003°
• γ: 90°
• Cell volume: 8094 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No