Information card for entry 7041400

Structure parameters

• Common name: Hexamethylenetetramine Boranocarboxylic acid
• Chemical name: '1-boranocaboxylic acid-3,5,7-Triaza-1-azoniatricyclo[3.3.1.1(3,7)]decane'
• Formula: C7 H14 B N4 O2
• Calculated formula: C7 H15 B N4 O2
• SMILES: [N]12(CN3CN(CN(C1)C3)C2)[BH2]C(=O)O
• Title of publication: Hexamethylenetetramine carboxyborane: synthesis, structural characterization and CO releasing properties.
• Authors of publication: Ayudhya, T. I.; Raymond, C. C.; Dingra, N. N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 882 - 889
• a: 10.404 ± 0.0004 Å
• b: 11.3367 ± 0.0004 Å
• c: 16.7032 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.09 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No