Crystallography Open Database

Information card for entry 1513075

Preview

Coordinates	1513075.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tyramine monohydrate
Formula	C14 H23 N4 O6
Calculated formula	C16 H21 N2 O3
SMILES	Oc1ccc(CCN)cc1.O
Title of publication	Solid-state Raman spectra of non-centrosymmetric crystals theoretical vs. experimental study towards an application in THz-regime
Authors of publication	Ivanova, Bojidarka
Journal of publication	Journal of Molecular Structure
Year of publication	2012
Journal volume	1016
Pages of publication	47
a	10.466 ± 0.006 Å
b	18.241 ± 0.011 Å
c	8.265 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1577.9 ± 1.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513075.cif
91915	2013-12-19	cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513075.cif
91440	2013-12-13	cif/ Adding structures of 1513075 via cif-deposit CGI script.	1513075.cif