Crystallography Open Database

Information card for entry 1554075

Preview

Coordinates	1554075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Cl N O2
Calculated formula	C9 H10 Cl N O2
SMILES	Clc1ccc(cc1)CC([NH3+])C(=O)[O-]
Title of publication	35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
Authors of publication	Szell, Patrick M. J.; Bryce, David L.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	20
Pages of publication	11121
a	6.0602 ± 0.0004 Å
b	13.2376 ± 0.0007 Å
c	17.2213 ± 0.001 Å
α	88.871 ± 0.002°
β	85.214 ± 0.002°
γ	79.282 ± 0.002°
Cell volume	1352.69 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1554075.cif
236536	2019-11-24	cif/ Adding structures of 1554075 via cif-deposit CGI script.	1554075.cif