Crystallography Open Database

Information card for entry 1557662

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Structure parameters

Formula	C9 H12 B N O3
Calculated formula	C9 H12 B N O3
SMILES	OB(O)c1ccc(cc1)C(=O)N(C)C
Title of publication	The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.
Authors of publication	Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun
Journal of publication	The journal of physical chemistry. A
Year of publication	2020
a	11.5309 ± 0.0004 Å
b	7.674 ± 0.0003 Å
c	21.8978 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1937.7 ± 0.16 Å³
Cell temperature	100.2 ± 1 K
Ambient diffraction temperature	100.2 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.0643
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557662.cif
249761	2020-03-27	cif/ Adding structures of 1557662 via cif-deposit CGI script.	1557662.cif