Crystallography Open Database

Information card for entry 1573013

Preview

Coordinates	1573013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 B2
Calculated formula	C48 H38 B2
SMILES	B12c3ccc4C=C5c6c(C(c7c(cc(cc7C)C)C)=CB5c5ccc(C=C2c2c(C(=C1)c1c(cc(cc1C)C)C)cccc2)c3c45)cccc6
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	19.8935 ± 0.0012 Å
b	7.5081 ± 0.0004 Å
c	11.7916 ± 0.0007 Å
α	90°
β	92.113 ± 0.002°
γ	90°
Cell volume	1760.02 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0462
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1573013.cif