Crystallography Open Database

Information card for entry 1547647

Preview

Coordinates	1547647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 B O3
Calculated formula	C10 H15 B O3
SMILES	OB(O)c1ccc(OCCCC)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	5.0709 ± 0.0003 Å
b	7.6864 ± 0.0007 Å
c	13.7993 ± 0.0011 Å
α	87.907 ± 0.007°
β	85.499 ± 0.006°
γ	74.195 ± 0.007°
Cell volume	515.86 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1547647.cif