Crystallography Open Database

Information card for entry 7715957

Preview

Coordinates	7715957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 B4 F8 N8 O2
Calculated formula	C28 H26 B4 F8 N8 O2
SMILES	[B]1(F)(F)[n]2c(cccc2N2[B](F)(F)[O]=C(c3ccc(cc3)N(C)C)N12)c1cccc2[n]1[B](F)(F)N1C(c3ccc(cc3)N(C)C)=[O][B](F)(F)N21
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	9.2962 ± 0.0007 Å
b	9.8661 ± 0.0007 Å
c	17.0113 ± 0.0012 Å
α	84.337 ± 0.006°
β	83.855 ± 0.006°
γ	80.627 ± 0.006°
Cell volume	1525.3 ± 0.19 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
293157 (current)	2024-07-05	cif/ Updating files of 7715954, 7715955, 7715956, 7715957, 7715958 Original log message: Adding full bibliography for 7715954--7715958.cif.	7715957.cif
291760	2024-05-08	cif/ Adding structures of 7715954, 7715955, 7715956, 7715957, 7715958 via cif-deposit CGI script.	7715957.cif