Crystallography Open Database

Information card for entry 1558306

Preview

Coordinates	1558306.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JL376_1_250K
Formula	C44 H33 B F2 N2
Calculated formula	C44 H33 B F2 N2
SMILES	[B]1(F)(F)[n]2c3c(cc2=C(c2cc4c(c(cc5ccc6ccccc6c45)C)n12)c1c(cc(cc1C)C)C)c1c(cc3C)ccc2ccccc12
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	12.5426 ± 0.0005 Å
b	41.2031 ± 0.0015 Å
c	13.9741 ± 0.0005 Å
α	90°
β	115.881 ± 0.001°
γ	90°
Cell volume	6497.4 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1558306.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.	1558306.cif