Crystallography Open Database

Information card for entry 4516180

Preview

Coordinates	4516180.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dpp phosphate
Formula	C16 H20 N5 O3 P
Calculated formula	C16 H20 N5 O3 P
SMILES	O(CC)P(=O)(OCC)Cc1cc(nc(n2nccc2)c1)n1nccc1
Title of publication	Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives: Photophysics, Spectroscopy, Computation, and Ion Sensing.
Authors of publication	Naik, Indravath K.; Bodapati, Ramakrishna; Sarkar, Rudraditya; Mondal, Navendu; Das, Samar K.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	3022 - 3035
a	7.4514 ± 0.0007 Å
b	10.2478 ± 0.0009 Å
c	12.0251 ± 0.001 Å
α	74.076 ± 0.002°
β	89.764 ± 0.002°
γ	85.604 ± 0.002°
Cell volume	880.27 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.255
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
226171 (current)	2019-11-10	cif/ Adding structures of 4516180 via cif-deposit CGI script.	4516180.cif