Crystallography Open Database

Information card for entry 1547651

Preview

Coordinates	1547651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 B I O2
Calculated formula	C6 H6 B I O2
SMILES	Ic1ccc(B(O)O)cc1
Title of publication	Abnormal Room Temperature Phosphorescence of Purely Organic Boron-Containing Compounds: the Relationship between the Emissive Behavior and the Molecular Packing, and the Potential Related Applications
Authors of publication	Chai, Zhaofei; Wang, Can; Wang, Jinfeng; Liu, Fan; Xie, Yujun; Zhang, Yongzheng; Li, Jian-Rong Jeff; Li, Qianqian; Li, Zhen
Journal of publication	Chem. Sci.
Year of publication	2017
a	19.531 ± 0.001 Å
b	18.4544 ± 0.0008 Å
c	9.7999 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3532.2 ± 0.4 Å³
Cell temperature	294.84 ± 0.1 K
Ambient diffraction temperature	294.84 ± 0.1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2134
Residual factor for significantly intense reflections	0.1632
Weighted residual factors for significantly intense reflections	0.4235
Weighted residual factors for all reflections included in the refinement	0.4661
Goodness-of-fit parameter for all reflections included in the refinement	1.551
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201870 (current)	2017-10-10	cif/ Adding structures of 1547643, 1547644, 1547645, 1547646, 1547647, 1547648, 1547649, 1547650, 1547651, 1547652 via cif-deposit CGI script.	1547651.cif