Crystallography Open Database

Information card for entry 7709311

Preview

Coordinates	7709311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 B4 F6 N8 O
Calculated formula	C22 H20 B4 F6 N8 O
SMILES	[B@]12(F)n3c(C=[N]4[B](F)(F)[n]5c6ccccc6[n]6[B](F)(F)[N]7=Cc8c(cc(C)n8[B@](F)(N7c6c5N14)O2)C)c(C)cc3C
Title of publication	B-O-B Bridged BOPPY Derivatives: Synthesis, Structures, and Acid-Catalyzed Cis-Trans Isomeric Interconversion
Authors of publication	Wang, Sisi; Wang, Zhaoli; Song, Wenting; Gao, Hu; Wu, Fan; Zhao, Yue; Chan, Kin Shing; Shen, Zhen
Journal of publication	Dalton Transactions
Year of publication	2022
a	8.3897 ± 0.0002 Å
b	21.0157 ± 0.0006 Å
c	13.7432 ± 0.0004 Å
α	90°
β	100.331 ± 0.001°
γ	90°
Cell volume	2383.85 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0433
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272115 (current)	2022-01-19	cif/ Adding structures of 7709310, 7709311, 7709312, 7709313 via cif-deposit CGI script.	7709311.cif