Crystallography Open Database

Information card for entry 1547645

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Structure parameters

Formula	C6 H7 B O2
Calculated formula	C6 H7 B O2
SMILES	B(c1ccccc1)(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	15.322 ± 0.003 Å
b	17.902 ± 0.003 Å
c	9.8089 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2690.5 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1547645.cif
201870	2017-10-10	cif/ Adding structures of 1547643, 1547644, 1547645, 1547646, 1547647, 1547648, 1547649, 1547650, 1547651, 1547652 via cif-deposit CGI script.	1547645.cif