Information card for entry 7220399

Structure parameters

• Formula: C13 H24 N O4 P
• Calculated formula: C13 H24 N O4 P
• SMILES: c1(c(cccc1C)C)OP(=O)(C(C)(C)O)[O-].C[NH2+]C
• Title of publication: 2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation
• Authors of publication: Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4355
• a: 12.989 ± 0.005 Å
• b: 9.027 ± 0.004 Å
• c: 14.006 ± 0.005 Å
• α: 90°
• β: 111.738 ± 0.005°
• γ: 90°
• Cell volume: 1525.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0465
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No