Crystallography Open Database

Information card for entry 1559976

Preview

Coordinates	1559976.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10,12-dihydroxy-7-phenyl-5H,7H-7l4,14l4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one
Formula	C21 H18 B N O6
Calculated formula	C21 H18 B N O6
SMILES	c1cc(ccc1)[B]12[N](=Cc3c(cc(O)cc3O1)O)c1c(cccc1)C(=O)O2.CO
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	11.1926 ± 0.0005 Å
b	10.5497 ± 0.0005 Å
c	15.8352 ± 0.0008 Å
α	90°
β	91.214 ± 0.002°
γ	90°
Cell volume	1869.38 ± 0.15 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	0.0533
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
260834 (current)	2021-01-07	cif/ Adding structures of 1559976 via cif-deposit CGI script.	1559976.cif