Crystallography Open Database

Information card for entry 7707473

Preview

Coordinates	7707473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H21 B2 Cl2 F30 N O2
Calculated formula	C45 H19 B2 F30 N O2
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]([OH][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=[N]1C(C)(C)CCCC1(C)C
Title of publication	B-H and O-H bonds activation <i>via</i> a single electron transfer of frustrated radical pairs.
Authors of publication	Pan, Yanlin; Cui, Jie; Wei, Yongliang; Xu, Zhaochao; Wang, Tongdao
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	25
Pages of publication	8947 - 8954
a	11.994 ± 0.004 Å
b	13.023 ± 0.004 Å
c	17.033 ± 0.005 Å
α	81.55 ± 0.01°
β	85.189 ± 0.009°
γ	69.211 ± 0.009°
Cell volume	2458.9 ± 1.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1947
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267168 (current)	2021-07-05	cif/ Updating files of 7707468, 7707469, 7707470, 7707471, 7707472, 7707473 Original log message: Adding full bibliography for 7707468--7707473.cif.	7707473.cif
265476	2021-05-25	cif/ Adding structures of 7707468, 7707469, 7707470, 7707471, 7707472, 7707473 via cif-deposit CGI script.	7707473.cif