Crystallography Open Database

Information card for entry 4028978

Preview

Coordinates	4028978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 B2 Br2 O4
Calculated formula	C20 H30 B2 Br2 O4
SMILES	BrCc1c(cc(c(c1)B1OC(C(O1)(C)C)(C)C)CBr)B1OC(C(O1)(C)C)(C)C
Title of publication	The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by Arylboronates.
Authors of publication	Cao, Sheng; Wang, Yibin; Peng, Xiaohua
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	501 - 508
a	6.9874 ± 0.0002 Å
b	15.0838 ± 0.0006 Å
c	10.7658 ± 0.0004 Å
α	90°
β	92.493 ± 0.003°
γ	90°
Cell volume	1133.6 ± 0.07 Å³
Cell temperature	100.35 ± 0.1 K
Ambient diffraction temperature	100.35 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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