Crystallography Open Database

Information card for entry 4504779

Preview

Coordinates	4504779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Cl N O2
Calculated formula	C9 H10 Cl N O2
SMILES	c1(cc(ccc1)Cl)/C=C/C(=O)[O-].[NH4+]
Title of publication	Supramolecular Assembly in Cinnamate Structures: The Influence of the Ammonium Ion and Halogen Interactions
Authors of publication	Chowdhury, Masrur; Kariuki, Benson M.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	3
Pages of publication	774
a	11.6704 ± 0.0009 Å
b	3.9682 ± 0.0004 Å
c	41.889 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1939.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179582 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/47.	4504779.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504779.cif
47525	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504777, 4504778, 4504779, 4504780 via cif-deposit CGI script.	4504779.cif