Crystallography Open Database

Information card for entry 1550764

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Coordinates	1550764.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JA-58-cristal1
Formula	C25.5 H25 B Br3 Cl F2 N2
Calculated formula	C25.5 H25 B Br3 Cl F2 N2
Title of publication	BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions
Authors of publication	Guerrero-Corella, Andrea; Asenjo-Pascual, Juan; Pawar, Tushar Janardan; Díaz-Tendero, Sergio; Martín-Sómer, Ana; Gómez, Clarisa Villegas; Belmonte-Vázquez, José L.; Ramírez-Ornelas, Diana E.; Peña-Cabrera, Eduardo; Fraile, Alberto; Cruz, David Cruz; Alemán, José
Journal of publication	Chemical Science
Year of publication	2019
a	12.0614 ± 0.0004 Å
b	12.0614 ± 0.0004 Å
c	37.3048 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5427 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
214232 (current)	2019-03-21	cif/ Adding structures of 1550764 via cif-deposit CGI script.	1550764.cif