Crystallography Open Database

Information card for entry 1574809

Preview

Coordinates	1574809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H160 B2 K2 N6 O14
Calculated formula	C104 H160 B2 K2 N6 O14
SMILES	[B@]12(c3cccc4ccc5c(c34)c3c2ccc2cccc([B@@]45/C(=N/c5c(cccc5C(C)C)C(C)C)C(CC4(C)C)(C)C)c32)C(=N\c2c(cccc2C(C)C)C(C)C)\C(CC1(C)C)(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.O1CCCC1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.O1CCCC1
Title of publication	Carbene-stabilized 6,12-Diborananthracenes: Unveiling the Multistage Redox Properties of Polycyclic Aromatic Hydrocarbons Featuring Electron-Rich Boron Centers
Authors of publication	Su, Bochao; Wang, Yuyi; Shi, Tao; Yue, Ling; Zhou, Guijiang
Journal of publication	Chemical Science
Year of publication	2025
a	14.9184 ± 0.0006 Å
b	17.1615 ± 0.0007 Å
c	20.7225 ± 0.0009 Å
α	90°
β	106.128 ± 0.002°
γ	90°
Cell volume	5096.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0509
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299982 (current)	2025-06-06	cif/ Adding structures of 1574804, 1574805, 1574806, 1574807, 1574808, 1574809, 1574810, 1574811, 1574812 via cif-deposit CGI script.	1574809.cif