Crystallography Open Database

Information card for entry 1542645

Preview

Coordinates	1542645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 B F2 N2
Calculated formula	C30 H25 B F2 N2
SMILES	c1(ccccc1)c1ccc2C(=c3ccc(c4ccccc4)[n]3[B](F)(F)n12)c1c(cc(cc1C)C)C
Title of publication	Metal-Free Direct α-Selective Arylation of Boron Dipyrromethenes via Base-Mediated C-H Functionalization.
Authors of publication	Zhou, Xin; Wu, Qinghua; Yu, Yang; Yu, Changjiang; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	736 - 739
a	13.143 ± 0.0018 Å
b	13.3965 ± 0.0019 Å
c	15.473 ± 0.002 Å
α	67.831 ± 0.002°
β	78.64 ± 0.002°
γ	87.648 ± 0.002°
Cell volume	2471.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1758
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.272
Weighted residual factors for all reflections included in the refinement	0.3361
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
177299 (current)	2016-03-04	cif/ Adding structures of 1542643, 1542644, 1542645 via cif-deposit CGI script.	1542645.cif