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. 2022 Oct 20;7(43):39294–39309. doi: 10.1021/acsomega.2c05441

Table 2. Selected Bond Lengths (Å) and Bond Angles (deg) in PBMP.

bond length XRD DFT bond angles XRD DFT
C4-C5 1.3321 (18) 1.347 C4-C5-C6 121.87 (12) 120.782
C5-C6 1.4831 (18) 1.485 C5-C6-O1 121.00 (12) 120.483
C7-C8 1.4999 (18) 1.506 O1-C6-C7 120.69 (12) 119.635
C7-C9 1.3430 (18) 1.355 C6-C7-C8 116.16 (11) 115.094
C7-C6 1.4950 (18) 1.498 C8-C7-C9 125.69 (12) 124.919
C6-O1 1.2269 (15) 1.233 C9-C7-C6 117.77 (12) 119.860