Information card for entry 7240465

Structure parameters

• Chemical name: Methyl 2,6-diaminobenzoate bis BPh3 complex bis acetontrile solvate
• Formula: C48 H46 B2 N4 O2
• Calculated formula: C48 H46 B2 N4 O2
• Title of publication: N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives.
• Authors of publication: Wallis, John D.; Garner, Alun Christopher; Yang, Songjie
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.5169 ± 0.0008 Å
• b: 12.9904 ± 0.001 Å
• c: 15.2893 ± 0.0009 Å
• α: 67.212 ± 0.006°
• β: 77.44 ± 0.005°
• γ: 77.991 ± 0.006°
• Cell volume: 2038.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No