Crystallography Open Database

Information card for entry 4114135

Preview

Coordinates	4114135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3
Calculated formula	C14 H11 N3
SMILES	n1ccccc1c1[nH]nc(c1)c1ccccc1
Title of publication	Excited-State Intramolecular Proton Transfer in Five-Membered Hydrogen-Bonding Systems: 2-Pyridyl Pyrazoles
Authors of publication	Wei-Shan Yu; Chung-Chih Cheng; Yi-Ming Cheng; Pei-Chi Wu; Yi-Hwa Song; Yun Chi; Pi-Tai Chou
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10800 - 10801
a	5.7083 ± 0.0001 Å
b	10.4009 ± 0.0002 Å
c	18.7144 ± 0.0003 Å
α	90°
β	92.104 ± 0.0008°
γ	90°
Cell volume	1110.35 ± 0.03 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114135.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114135.cif
67417	2012-09-25	cif/ Adding structures of 4114135 via cif-deposit CGI script.	4114135.cif