Crystallography Open Database

Information card for entry 3500028

Preview

Structure parameters

Common name	2-Formylnaphthalene
Chemical name	2-Naphthalenecarboxaldehyde
Formula	C11 H8 O
Calculated formula	C11 H8 O
SMILES	O=Cc1ccc2ccccc2c1
Title of publication	2-Naphthalenecarboxaldehyde
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2016
a	6.3287 ± 0.0004 Å
b	7.4523 ± 0.0004 Å
c	16.8507 ± 0.001 Å
α	90°
β	92.703 ± 0.004°
γ	90°
Cell volume	793.85 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500028.cif 3500028.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500028.cif 3500028.hkl
177179	2016-03-03	cif/ hkl/ Adding structures of 3500028 via cif-deposit CGI script.	3500028.cif 3500028.hkl