Crystallography Open Database

Information card for entry 1518516

Preview

Coordinates	1518516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TriboIIIb
Formula	C27 H20 N2 O2
Calculated formula	C27 H20 N2 O2
SMILES	C1(=O)C(C(C(=C(C#N)C#N)O1)=C(c1ccccc1)c1ccccc1)=C(C1CC1)C1CC1
Title of publication	A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one.
Authors of publication	Asiri, Abdullah M.; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Kendrick, John; Leusen, Frank Jj; Montis, Riccardo
Journal of publication	Chemistry Central journal
Year of publication	2014
Journal volume	8
Journal issue	1
Pages of publication	70
a	20.349 ± 0.002 Å
b	10.095 ± 0.002 Å
c	21.338 ± 0.002 Å
α	90°
β	99.06 ± 0.018°
γ	90°
Cell volume	4328.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	0.594
Diffraction radiation wavelength	0.71069 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.	1518516.cif
129329	2015-01-03	cif/ Adding structures of 1518516 via cif-deposit CGI script.	1518516.cif