Crystallography Open Database

Information card for entry 1550770

Preview

Coordinates	1550770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 Br2 N2
Calculated formula	C30 H18 Br2 N2
SMILES	Brc1ccc2c(c1)c1cc(Br)ccc1n2c1ccc(cc1)n1c2c(c3ccccc13)cccc2
Title of publication	Origin of the isotropic motion in crystalline molecular rotors with carbazole stators
Authors of publication	Colin-Molina, Abraham; Jellen, Marcus J.; García-Quezada, Eduardo; Cifuentes-Quintal, Miguel Eduardo; Murillo, Fernando; Barroso, Jorge; Pérez-Estrada, Salvador; Toscano, Rubén A.; Merino, Gabriel; Rodríguez-Molina, Braulio
Journal of publication	Chemical Science
Year of publication	2019
a	7.0412 ± 0.0007 Å
b	22.373 ± 0.002 Å
c	29.798 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4694.2 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1431
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
214234 (current)	2019-03-21	cif/ Adding structures of 1550767, 1550768, 1550769, 1550770, 1550771 via cif-deposit CGI script.	1550770.cif