Crystallography Open Database

Information card for entry 1550771

Preview

Coordinates	1550771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 Br2 N2
Calculated formula	C30 H18 Br2 N2
SMILES	Brc1ccc2c3c(n(c2c1)c1ccc(n2c4ccccc4c4ccc(Br)cc24)cc1)cccc3
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	9.2718 ± 0.0016 Å
b	17.063 ± 0.003 Å
c	8.0988 ± 0.0014 Å
α	90°
β	96.262 ± 0.005°
γ	90°
Cell volume	1273.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1714
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	1550771.cif