Crystallography Open Database

Information card for entry 1552744

Preview

Coordinates	1552744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H37 B O
Calculated formula	C47 H37 B O
SMILES	c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1([o+]c(cc(c1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Ion-Pair Complexes of Pyrylium and Tetraarylborate as New Host-Guest Dyes: Photoinduced Electron Transfer Promoting Radical Polymerization.
Authors of publication	Santos, Willy G.; Budkina, Darya S.; Santagneli, Silvia H.; Tarnovsky, Alexander N.; Zukerman-Schpector, Julio; Ribeiro, Sidney J. L.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	34
Pages of publication	7374 - 7383
a	9.9256 ± 0.0006 Å
b	19.9181 ± 0.0012 Å
c	18.5817 ± 0.0012 Å
α	90°
β	104.22 ± 0.002°
γ	90°
Cell volume	3561 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0901
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
223173 (current)	2019-11-04	cif/ Adding structures of 1552744 via cif-deposit CGI script.	1552744.cif