Crystallography Open Database

Information card for entry 1502397

Preview

Coordinates	1502397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H13 Cl N2 O5
Calculated formula	C22 H11 Cl N2 O4
SMILES	Clc1c2C(=O)c3ccccc3C(=O)c2c(c2nc3ccccc3nc12)C(=O)OC
Title of publication	Quinoxaline-embedded polyacenoquinone esters: synthesis, electronic properties, and crystal structure.
Authors of publication	Chou, Teh-Chang; Lin, Kuen-Cheng; Kon-no, Masaru; Lee, Chih-Ching; Shinmyozu, Teruo
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	4588 - 4591
a	18.4007 ± 0.0012 Å
b	5.1306 ± 0.0003 Å
c	17.9799 ± 0.0012 Å
α	90°
β	92.708 ± 0.006°
γ	90°
Cell volume	1695.53 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0818
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.88
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502397.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502397.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502397.cif
35696	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502397 via cif-deposit CGI script.	1502397.cif