Crystallography Open Database

Information card for entry 1573011

Preview

Coordinates	1573011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 B2
Calculated formula	C44 H30 B2
Title of publication	Metal-free alkyne annulation enabling π-extension of boron-doped polycyclic aromatic hydrocarbons.
Authors of publication	Anitha, Mandala; Chin, To-Jen; Liu, Guan-Cheng; Hsieh, Chi-Tien; Wang, Kuan-Hua; Li, Shu-Li; Cheng, Mu-Jeng; Farrell, Jeffrey M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	39
Pages of publication	16210 - 16215
a	9.092 ± 0.0003 Å
b	10.7481 ± 0.0003 Å
c	15.4529 ± 0.0005 Å
α	92.2249 ± 0.0014°
β	103.007 ± 0.0013°
γ	95.7954 ± 0.0012°
Cell volume	1460.87 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
295754 (current)	2024-11-04	cif/ Adding structures of 1573011, 1573012, 1573013, 1573014, 1573015, 1573016 via cif-deposit CGI script.	1573011.cif