Crystallography Open Database

Information card for entry 7220701

7220700 << 7220701 >> 7220702

Preview

Coordinates	7220701.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pmimpic
Chemical name	1-Propyl-3-methylimidazoliumpicrate
Formula	C13 H15 N5 O7
Calculated formula	C13 H15 N5 O7
SMILES	n1(c[n+](cc1)C)CCC.O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
Title of publication	Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.
Authors of publication	Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	27
Pages of publication	18167 - 18177
a	6.6831 ± 0.0007 Å
b	10.6065 ± 0.001 Å
c	11.8839 ± 0.0009 Å
α	73.513 ± 0.007°
β	87.771 ± 0.007°
γ	75.787 ± 0.008°
Cell volume	782.59 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
143767 (current)	2015-07-11	cif/ Updating files of 7220700, 7220701 Original log message: Adding full bibliography for 7220700--7220701.cif.	7220701.cif
138971	2015-06-09	cif/ Adding structures of 7220701 via cif-deposit CGI script.	7220701.cif