A028A12

Crystal Structure Report for A028A12


A clear light colourless Block-like specimen of C40H40N10O10, approximate dimensions 0.154 mm x 0.225 mm x 0.254 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured.

Table 1: Data collection details for A028A12.
Axisdx/mm2θ/°ω/°φ/°χ/°Width/°FramesTime/sWavelength/ÅVoltage/kVCurrent/mATemperature/K
Omega44.973-20.00-25.000.0054.841.0017030.000.71073501.0296
Omega44.973-20.00-25.00120.0054.841.0017030.000.71073501.0296
Omega44.973-20.00-25.00240.0054.841.0017030.000.71073501.0296

A total of 510 frames were collected. The total exposure time was 4.25 hours. The frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. The integration of the data using a monoclinic unit cell yielded a total of 20732 reflections to a maximum θ angle of 22.97° (0.91 Å resolution). The final cell constants of a = 8.303(4) Å, b = 19.231(10) Å, c = 14.164(7) Å, β = 102.00(2)°, volume = 2212.(3) Å3, are based upon the refinement of the XYZ-centroids of 428 reflections above 20 σ(I) with 5.464° < 2θ < 42.24°. Data were corrected for absorption effects using the multi-scan method (SADABS). The ratio of minimum to maximum apparent transmission was 0.718.



Table 2. Sample and crystal data for A028A12.
Identification codeA028A12
Chemical formulaC40H40N10O10
Formula weight820.81
Wavelength0.71073 Å
Crystal size0.154 x 0.225 x 0.254 mm
Crystal habitclear light colourless Block
Crystal systemmonoclinic
Unit cell dimensionsa = 8.303(4) Åα = 90°
b = 19.231(10) Åβ = 102.00(2)°
c = 14.164(7) Åγ = 90°
Volume2212.(3) Å3


Table 3. Data collection and structure refinement for A028A12.
Reflections collected20732
Absorption correctionmulti-scan