Crystallography Open Database

Information card for entry 1558309

Preview

Coordinates	1558309.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JL376-5_250K
Formula	C36 H29 B F2 N2
Calculated formula	C36 H29 B F2 N2
SMILES	[B]1(F)(F)[n]2c3c(cc2=C(c2cc4c(c(cc5ccccc45)C)n12)c1c(cc(cc1C)C)C)c1c(cc3C)cccc1
Title of publication	Annulative π-extension of BODIPYs made easy via gold(i)-catalyzed cycloisomerization
Authors of publication	Labella, Jorge; Durán-Sampedro, Gonzalo; Martínez-Díaz, M. Victoria; Torres, Tomás
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	39
Pages of publication	10778 - 10785
a	14.395 ± 0.004 Å
b	14.038 ± 0.003 Å
c	18.526 ± 0.005 Å
α	90°
β	108.639 ± 0.011°
γ	90°
Cell volume	3547.3 ± 1.6 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
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	0.1716
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2819
Weighted residual factors for all reflections included in the refinement	0.3532
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
258779 (current)	2020-11-06	cif/ Updating files of 1558304, 1558305, 1558306, 1558307, 1558308, 1558309, 1558310, 1558311, 1558312, 1558313, 1558314 Original log message: Adding full bibliography for 1558304--1558314.cif.	1558309.cif
253138	2020-06-13	cif/ Adding structures of 1558304, 1558305, 1558306, 1558307, 1558308, 1558309, 1558310, 1558311, 1558312, 1558313, 1558314 via cif-deposit CGI script.	1558309.cif