Crystallography Open Database

Information card for entry 1511978

1511977 << 1511978 >> 1511979

Preview

Coordinates	1511978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 N O2
Calculated formula	C11 H15 N O2
SMILES	O=Cc1c(O)cc(N(CC)CC)cc1
Title of publication	Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde.
Authors of publication	Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	21
Pages of publication	4367 - 4376
a	7.1242 ± 0.0003 Å
b	8.2157 ± 0.0004 Å
c	9.3814 ± 0.0004 Å
α	94.357 ± 0.002°
β	107.054 ± 0.002°
γ	96.473 ± 0.002°
Cell volume	518.16 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1918
Weighted residual factors for all reflections included in the refinement	0.2042
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511978.cif
87162	2013-07-14	cif/ Adding structures of 1511978 via cif-deposit CGI script.	1511978.cif