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.

Axis | dx/mm | 2θ/° | ω/° | φ/° | χ/° | Width/° | Frames | Time/s | Wavelength/Å | Voltage/kV | Current/mA | Temperature/K
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
Omega | 44.973 | -20.00 | -25.00 | 0.00 | 54.84 | 1.00 | 170 | 30.00 | 0.71073 | 50 | 1.0 | 296
Omega | 44.973 | -20.00 | -25.00 | 120.00 | 54.84 | 1.00 | 170 | 30.00 | 0.71073 | 50 | 1.0 | 296
Omega | 44.973 | -20.00 | -25.00 | 240.00 | 54.84 | 1.00 | 170 | 30.00 | 0.71073 | 50 | 1.0 | 296

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 code | A028A12
Chemical formula | C40H40N10O10
Formula weight | 820.81
Wavelength | 0.71073 Å
Crystal size | 0.154 x 0.225 x 0.254 mm
Crystal habit | clear light colourless Block
Crystal system | monoclinic
Unit cell dimensions | a = 8.303(4) Å | α = 90°
| b = 19.231(10) Å | β = 102.00(2)°
| c = 14.164(7) Å | γ = 90°
Volume | 2212.(3) Å3

Table 3. Data collection and structure refinement for A028A12.

Reflections collected | 20732
Absorption correction | multi-scan