Crystallography Open Database

Information card for entry 1558310

Preview

Coordinates	1558310.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JL376-21DEHIDRO
Formula	C31 H25 B F2 N2
Calculated formula	C31 H25 B F2 N2
SMILES	[B]1(F)(F)[n]2cccc2=C(c2cc(cn12)c1c2ccccc2ccc1C#CC)c1c(cc(cc1C)C)C
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	7.916 ± 0.0014 Å
b	10.089 ± 0.002 Å
c	15.968 ± 0.003 Å
α	79.032 ± 0.011°
β	88.721 ± 0.01°
γ	85.253 ± 0.01°
Cell volume	1247.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1558310.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.	1558310.cif