Crystallography Open Database

Information card for entry 8102478

Preview

Coordinates	8102478.cif

Structure parameters

Chemical name	3-(furan-2-yl)-5-(naphthalen-6-yl)-1H-pyrazole, C~17~H~12~N~2~O
Formula	C17 H12 N2 O
Calculated formula	C17 H12 N2 O
Title of publication	Crystal structure of 3-(furan-2-yl)-5-(naphthalen-6-yl)-1H-pyrazole, C17H12N2O
Authors of publication	Chun-Yang Zheng; Ting-Quan Sun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	457
a	14.484 ± 0.0017 Å
b	5.8533 ± 0.0007 Å
c	15.3242 ± 0.0017 Å
α	90°
β	97.271 ± 0.002°
γ	90°
Cell volume	1288.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0864
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102478.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102478.cif
13217	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102478 via cif-deposit CGI script.	8102478.cif