Crystallography Open Database

Information card for entry 1559974

Preview

Coordinates	1559974.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10,12-dimethoxy-7-phenyl-5H,7H-7λ4,14λ4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one
Formula	C22 H18 B N O5
Calculated formula	C22 H18 B N O5
SMILES	O1c2c(C=[N]3c4c(cccc4)C(=O)O[B]13c1ccccc1)c(OC)cc(OC)c2
Title of publication	Multicomponent Synthesis of Luminescent Iminoboronates.
Authors of publication	Guieu, Samuel; Esteves, Cátia I C; Rocha, João; Silva, Artur M. S.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2020
Journal volume	25
Journal issue	24
Pages of publication	6039
a	8.882 ± 0.0006 Å
b	11.638 ± 0.0007 Å
c	18.0177 ± 0.001 Å
α	90°
β	100.305 ± 0.002°
γ	90°
Cell volume	1832.42 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1052
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
260832 (current)	2021-01-07	cif/ Adding structures of 1559974 via cif-deposit CGI script.	1559974.cif