Crystallography Open Database

Information card for entry 4001516

Preview

Coordinates	4001516.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(2-aminoethyl)-4-nitroaniline butyric acid (salt)
Formula	C12 H19 N3 O4
Calculated formula	C12 H19 N3 O4
SMILES	C([NH3+])CNc1ccc(N(=O)=O)cc1.O=C([O-])CCC
Title of publication	Second Harmonic Generation from a Homologous Series of Molecular Crystals: Impact of Supramolecular Interactions
Authors of publication	Prakash, M. Jaya; Radhakrishnan, T. P.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	13
Pages of publication	2943
a	4.8677 ± 0.0005 Å
b	12.5586 ± 0.0013 Å
c	11.3875 ± 0.0012 Å
α	90°
β	99.521 ± 0.002°
γ	90°
Cell volume	686.55 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1562
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001516.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001516.cif
47585	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001513, 4001514, 4001515, 4001516 via cif-deposit CGI script.	4001516.cif