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. 2022 Jun 10;78(Pt 7):709–715. doi: 10.1107/S2056989022006004

Table 5. Experimental details.

  (I) (II) (III) (IV)
Crystal data
Chemical formula C10H15N2 +·C9H9O3 −·H2O C10H15N2 +·C8H7O3 −·H2O C10H15N2 +·C8H7O2 −·H2O C10H15N2 +·C2F3O2 −·0.123H2O
M r 346.42 332.39 316.39 278.47
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic Triclinic, P Inline graphic
Temperature (K) 293 293 293 293
a, b, c (Å) 6.1635 (5), 7.5946 (6), 20.458 (2) 6.2039 (4), 7.5565 (7), 18.614 (1) 6.1175 (5), 7.6225 (7), 18.452 (1) 9.6544 (6), 9.9029 (6), 15.2090 (9)
α, β, γ (°) 79.545 (7), 86.521 (7), 83.791 (7) 81.799 (7), 87.020 (7), 84.852 (7) 97.421 (9), 90.403 (8), 92.405 (8) 79.621 (6), 86.579 (6), 70.603 (6)
V (Å3) 935.38 (14) 859.53 (11) 852.40 (12) 1349.10 (15)
Z 2 2 2 4
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.09 0.09 0.08 0.12
Crystal size (mm) 0.48 × 0.42 × 0.1 0.48 × 0.48 × 0.32 0.5 × 0.4 × 0.08 0.48 × 0.48 × 0.36
 
Data collection
Diffractometer Oxford Diffraction Xcalibur Oxford Diffraction Xcalibur Oxford Diffraction Xcalibur Oxford Diffraction Xcalibur
Absorption correction Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸)
T min, T max 0.623, 1.000 0.520, 1.000 0.837, 1.000 0.724, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 5989, 3429, 2159 5360, 3142, 2322 5354, 3126, 2248 9220, 4940, 2777
R int 0.022 0.016 0.013 0.014
(sin θ/λ)max (Å−1) 0.602 0.602 0.602 0.602
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.054, 0.124, 1.08 0.045, 0.125, 1.06 0.046, 0.128, 1.03 0.070, 0.235, 1.07
No. of reflections 3424 3139 3118 4927
No. of parameters 244 230 226 375
No. of restraints 2 4 4 4
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.15, −0.15 0.2, −0.17 0.16, −0.16 0.42, −0.28

Computer programs: CrysAlis CCD (Oxford Diffraction, 2009 ▸), CrysAlis RED (Oxford Diffraction, 2009 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2014 (Sheldrick, 2015b ▸), Mercury (Macrae et al., 2020 ▸), PLATON (Spek, 2020 ▸) and publCIF (Westrip, 2010 ▸).