Crystallography Open Database

Information card for entry 2219406

2219405 << 2219406 >> 2219407

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Structure parameters

Chemical name	Naphthalene-2,3-diol‒imidazole (1/1)
Formula	C13 H12 N2 O2
Calculated formula	C13 H12 N2 O2
SMILES	Oc1cc2c(cc1O)cccc2.c1ncc[nH]1
Title of publication	Naphthalene-2,3-diol‒imidazole (1/1)
Authors of publication	Wang, Yong-Tao; Tang, Gui-Mei; Wan, Wen-Zhu
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	9
Pages of publication	o1754
a	12.0003 ± 0.0017 Å
b	7.7862 ± 0.0011 Å
c	25.863 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2416.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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