Crystallography Open Database

Information card for entry 1547648

Preview

Coordinates	1547648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 B O3
Calculated formula	C8 H11 B O3
SMILES	O(CC)c1ccc(cc1)B(O)O
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	19.815 ± 0.0004 Å
b	5.02009 ± 0.00008 Å
c	18.2337 ± 0.0004 Å
α	90°
β	111.493 ± 0.002°
γ	90°
Cell volume	1687.64 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1547648.cif