Crystallography Open Database

Information card for entry 4125701

Preview

Coordinates	4125701.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)Cl)C(=O)Oc1ccc(cc1)Br
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	15.327 ± 0.015 Å
b	3.927 ± 0.004 Å
c	19.608 ± 0.019 Å
α	90°
β	90.909 ± 0.014°
γ	90°
Cell volume	1180 ± 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	0.0595
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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.	4125701.cif