Crystallography Open Database

Information card for entry 7715956

Preview

Coordinates	7715956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 B4 Br2 Cl2 F8 N6 O2
Calculated formula	C25 H16 B4 Br2 Cl2 F8 N6 O2
SMILES	Brc1ccc(C2=[O][B](F)(F)N3N2[B](F)(F)[n]2c(cccc32)c2[n]3c(N4N(C(=[O][B]4(F)F)c4ccc(Br)cc4)[B]3(F)F)ccc2)cc1.ClCCl
Title of publication	Simultaneous discovery of chiral and achiral dyes: elucidating the optical functions of helical and flag-hinged boron tetradentate complexes.
Authors of publication	Cui, Luxia; Furuta, Ryoji; Harada, Takunori; Konta, Takeru; Hoshino, Yu; Ono, Toshikazu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	21
Pages of publication	9183 - 9191
a	7.3686 ± 0.0001 Å
b	18.9186 ± 0.0004 Å
c	21.9266 ± 0.0004 Å
α	90°
β	91.991 ± 0.002°
γ	90°
Cell volume	3054.8 ± 0.09 Å³
Cell temperature	100.03 ± 0.11 K
Ambient diffraction temperature	100.03 ± 0.11 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
293157 (current)	2024-07-05	cif/ Updating files of 7715954, 7715955, 7715956, 7715957, 7715958 Original log message: Adding full bibliography for 7715954--7715958.cif.	7715956.cif
291760	2024-05-08	cif/ Adding structures of 7715954, 7715955, 7715956, 7715957, 7715958 via cif-deposit CGI script.	7715956.cif