Crystallography Open Database

Information card for entry 1547644

Preview

Coordinates	1547644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 B O3
Calculated formula	C9 H13 B O3
SMILES	B(c1ccc(cc1)OCCC)(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	16.193 ± 0.004 Å
b	24.868 ± 0.006 Å
c	9.919 ± 0.002 Å
α	90°
β	94.666 ± 0.004°
γ	90°
Cell volume	3981 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
201870 (current)	2017-10-10	cif/ Adding structures of 1547643, 1547644, 1547645, 1547646, 1547647, 1547648, 1547649, 1547650, 1547651, 1547652 via cif-deposit CGI script.	1547644.cif