Crystallography Open Database

Information card for entry 1570063

Preview

Coordinates	1570063.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4,5,7-Tetrafluoro-3,6-diaza-9-hydroxy-9-borafluorene
Formula	C10 H5 B F4 N2 O2
Calculated formula	C10 H5 B F4 N2 O2
SMILES	[B]1([OH2])(c2cc(F)nc(F)c2c2c1cc(F)nc2F)O
Title of publication	Highly electron-deficient 3,6-diaza-9-borafluorene scaffolds for the construction of luminescent chelate complexes.
Authors of publication	Adamek, Jan; Marek-Urban, Paulina H; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12133 - 12142
a	22.1078 ± 0.0002 Å
b	22.1078 ± 0.0002 Å
c	4.3558 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2128.92 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
288735 (current)	2024-01-06	cif/ Updating files of 1570062, 1570063, 1570064, 1570065, 1570066, 1570067, 1570068 Original log message: Adding full bibliography for 1570062--1570068.cif.	1570063.cif
286831	2023-10-07	cif/ Adding structures of 1570062, 1570063, 1570064, 1570065, 1570066, 1570067, 1570068 via cif-deposit CGI script.	1570063.cif