Crystallography Open Database

Information card for entry 1517350

Preview

Coordinates	1517350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O6
Calculated formula	C12 H18 N2 O6
SMILES	C1(=NN[C@@H]([C@H]1C(=O)OCC)C(=O)OCC)C(=O)OCC
Title of publication	Synthesis and characterization of fluorescent oligo(3,4,5-triethoxycarbonyl-2-pyrazoline)
Authors of publication	Jia, Xiangxiang; Li, Yan; Xiao, Longqiang; Liu, Lijian
Journal of publication	Polymer Chemistry
Year of publication	2014
Journal volume	5
Journal issue	16
Pages of publication	4781
a	7.8669 ± 0.0013 Å
b	10.4681 ± 0.0018 Å
c	17.696 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1457.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1517350.cif
121551	2014-08-07	cif/ Adding structures of 1517350 via cif-deposit CGI script.	1517350.cif