Crystallography Open Database

Information card for entry 4128941

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Coordinates	4128941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br2 N O2
Calculated formula	C24 H19 Br2 N O2
SMILES	c1cc(c(N2C(=O)c3c4c(c(Br)cc3)c(Br)ccc4C2=O)c(c1)C(C)C)C(C)C
Title of publication	Anomalous Halogen-Halogen Interaction Assists Radial Chromophoric Assembly.
Authors of publication	Niyas, M. A.; Ramakrishnan, Remya; Vijay, Vishnu; Sebastian, Ebin; Hariharan, Mahesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	11
Pages of publication	4536 - 4540
a	17.3148 ± 0.0008 Å
b	17.3148 ± 0.0008 Å
c	37.394 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	9708.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1329
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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