Crystallography Open Database

Information card for entry 1552892

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Structure parameters

Formula	C10 H7 B F2 N2 O S
Calculated formula	C10 H7 B F2 N2 O S
SMILES	c1sc(cc1)C1=Nc2cccc[n]2[B](F)(F)O1
Title of publication	Blue fluorescence from N,O-coordinated BF2 complexes having aromatic chromophores in solution and solid state
Authors of publication	Yamaji, Minoru; Tomonari, Kazuhiro; Ikuma, Keisuke; Goto, Kenta; Tani, Fumito; Okamoto, Hideki
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2019
a	15.855 ± 0.005 Å
b	13.112 ± 0.004 Å
c	4.9675 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1032.7 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1552892.cif
227756	2019-11-14	cif/ Adding structures of 1552887, 1552888, 1552889, 1552890, 1552891, 1552892 via cif-deposit CGI script.	1552892.cif