Crystallography Open Database

Information card for entry 4516179

Preview

Coordinates	4516179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrodpp
Formula	C23 H22 N6
Calculated formula	C23 H22 N6
SMILES	n1c(n2nccc2)cc(/C=C/c2ccc(cc2)N2CCCC2)cc1n1nccc1
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	24.483 ± 0.002 Å
b	4.4738 ± 0.0004 Å
c	19.705 ± 0.002 Å
α	90°
β	113.73°
γ	90°
Cell volume	1975.8 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2181
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.3066
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
226170 (current)	2019-11-10	cif/ Adding structures of 4516179 via cif-deposit CGI script.	4516179.cif