Crystallography Open Database

Information card for entry 4125699

Preview

Coordinates	4125699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br Cl O2
Calculated formula	C13 H8 Br Cl O2
SMILES	c1(ccc(cc1)OC(=O)c1ccc(cc1)Br)Cl
Title of publication	Crystal Engineering of Hand-Twisted Helical Crystals.
Authors of publication	Saha, Subhankar; Desiraju, Gautam R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	5
Pages of publication	1975 - 1983
a	15.465 ± 0.019 Å
b	3.935 ± 0.005 Å
c	19.66 ± 0.02 Å
α	90°
β	90.31 ± 0.016°
γ	90°
Cell volume	1196 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
193092 (current)	2017-03-04	cif/ Adding structures of 4125697, 4125698, 4125699, 4125700, 4125701, 4125702, 4125703, 4125704, 4125705, 4125706, 4125707, 4125708, 4125709, 4125710, 4125711 via cif-deposit CGI script.	4125699.cif