Information card for entry 1548665

Structure parameters

• Formula: C6 H21 N3 O5 P2
• Calculated formula: C6 H21 N3 O5 P2
• Title of publication: P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor
• Authors of publication: Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• a: 19.4469 ± 0.0004 Å
• b: 9.4267 ± 0.0002 Å
• c: 36.0286 ± 0.0008 Å
• α: 90°
• β: 93.5031 ± 0.0019°
• γ: 90°
• Cell volume: 6592.4 ± 0.2 ų
• Cell temperature: 291.33 ± 0.1 K
• Ambient diffraction temperature: 291.33 ± 0.1 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: 0.0521
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No