Crystallography Open Database

Information card for entry 7219973

7219972 << 7219973 >> 7219974

Preview

Coordinates	7219973.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-methoxy-1-naphtaldehyde
Formula	C12 H10 O2.4
Calculated formula	C12 H10 O2.4
Title of publication	4-Hydroxy-1-naphthaldehydes: proton transfer or deprotonation.
Authors of publication	Manolova, Y.; Kurteva, V.; Antonov, L.; Marciniak, H.; Lochbrunner, S.; Crochet, A.; Fromm, K. M.; Kamounah, F. S.; Hansen, P. E.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	10238 - 10249
a	15.074 ± 0.002 Å
b	3.9014 ± 0.0004 Å
c	17.001 ± 0.003 Å
α	90°
β	110.532 ± 0.011°
γ	90°
Cell volume	936.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.1244
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation probe	x-ray
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7219973.cif
135097	2015-04-06	cif/ Updating files of 7219973 Original log message: Adding full bibliography for 7219973.cif.	7219973.cif
134329	2015-03-24	cif/ Adding structures of 7219973 via cif-deposit CGI script.	7219973.cif