Crystallography Open Database

Information card for entry 1511980

1511979 << 1511980 >> 1511981

Preview

Coordinates	1511980.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	OH1
Chemical name	2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile
Formula	C19 H18 N2 O
Calculated formula	C19 H18 N2 O
SMILES	Oc1ccc(cc1)/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C
Title of publication	Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations
Authors of publication	Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	18
Pages of publication	9416
a	15.393 ± 0.003 Å
b	10.798 ± 0.002 Å
c	9.5855 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1593.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0433
Weighted residual factors for all reflections included in the refinement	0.0464
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
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.	1511980.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	1511980.cif
87163	2013-07-14	cif/ Adding structures of 1511979, 1511980, 1511981 via cif-deposit CGI script.	1511980.cif