Crystallography Open Database

Information card for entry 4500416

Preview

Coordinates	4500416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O6
Calculated formula	C26 H28 N2 O6
SMILES	c1(cc(OC)c(c(c1)OC)OC)/C=C/c1ncc(/C=C/c2cc(c(c(c2)OC)OC)OC)nc1
Title of publication	Competition between Methoxy-Based and Pyrazine-Based Synthons in Methoxy-Substituted Distyrylpyrazines
Authors of publication	Collas, Alain; Bagrowska, Izabela; Aleksandrzak, Krzysztof; Zeller, Matthias; Blockhuys, Frank
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1299
a	4.371 ± 0.002 Å
b	13.193 ± 0.004 Å
c	20.695 ± 0.005 Å
α	90°
β	98.52 ± 0.03°
γ	90°
Cell volume	1180.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1571
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500416.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500416.cif
34485	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500416 via cif-deposit CGI script.	4500416.cif