Crystallography Open Database

Information card for entry 4114134

Preview

Coordinates	4114134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N4
Calculated formula	C13 H10 N4
SMILES	n1ccccc1c1[nH]nc(c1)c1ncccc1
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	5.5425 ± 0.0002 Å
b	21.2867 ± 0.0009 Å
c	9.4522 ± 0.0005 Å
α	90°
β	100.512 ± 0.0015°
γ	90°
Cell volume	1096.47 ± 0.08 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	0.1217
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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