Crystallography Open Database

Information card for entry 1550768

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Structure parameters

Formula	C30 H18 Br2 N2
Calculated formula	C30 H18 Br2 N2
SMILES	Brc1cc2n(c3ccc(n4c5ccccc5c5c4cccc5)cc3)c3cc(Br)ccc3c2cc1
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	4.5701 ± 0.0002 Å
b	30.1408 ± 0.0016 Å
c	16.5121 ± 0.0008 Å
α	90°
β	92.41 ± 0.001°
γ	90°
Cell volume	2272.47 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550768.cif
214234	2019-03-21	cif/ Adding structures of 1550767, 1550768, 1550769, 1550770, 1550771 via cif-deposit CGI script.	1550768.cif