Crystallography Open Database

Information card for entry 1548801

Preview

Coordinates	1548801.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Naphthalene-1-carbaldehyde oxime
Formula	C11 H9 N O
Calculated formula	C11 H9 N O
SMILES	O/N=C/c1cccc2ccccc12
Title of publication	Naphthalene-1-carbaldehyde oxime
Authors of publication	Green, Alexander R.; Owczarzak, Kendall K.; Thomas, Mallory; Olrogg, Garrett M.; Whitver, Ethan; Crescente, Joseph V.; Peters, Joshua; Doud, Cheyann M.; Storm, Mitchell M.; Fink, Kathryn D.; Bilotti, Caroline; Cardenas, Allan Jay
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	x171720
a	6.0506 ± 0.0008 Å
b	13.7423 ± 0.0018 Å
c	20.886 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1736.7 ± 0.4 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1295
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.0362
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
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	1548801.cif
205748	2018-01-26	cif/ hkl/ Adding structures of 1548801 via cif-deposit CGI script.	1548801.cif