Crystallography Open Database

Information card for entry 2100712

Preview

Coordinates	2100712.cif
Original IUCr paper	HTML

Structure parameters

Common name	salicylaldoxime
Chemical name	2-hydroxybenzaldehyde oxime
Formula	C7 H7 N O2
Calculated formula	C7 H7 N O2
SMILES	ON=Cc1c(O)cccc1
Title of publication	Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa
Authors of publication	P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	6
Pages of publication	1099 - 1111
a	9.513 ± 0.002 Å
b	4.9319 ± 0.0004 Å
c	11.63 ± 0.002 Å
α	90°
β	109.859 ± 0.014°
γ	90°
Cell volume	513.2 ± 0.15 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0529
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for all reflections	0.0937
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.9435
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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