Crystallography Open Database

Information card for entry 1542643

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Structure parameters

Formula	C24 H21 B F2 N2
Calculated formula	C24 H21 B F2 N2
SMILES	[B]1(F)(F)[n]2cccc2=C(c2ccc(c3ccccc3)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	16.262 ± 0.003 Å
b	8.2789 ± 0.0017 Å
c	15.194 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2045.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542643.cif
177299	2016-03-04	cif/ Adding structures of 1542643, 1542644, 1542645 via cif-deposit CGI script.	1542643.cif