Crystallography Open Database

Information card for entry 1504562

Preview

Coordinates	1504562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 N O2
Calculated formula	C30 H27 N O2
SMILES	c1cccc2c3cc4oc5ccccc5c4cc3n(c12)c1ccc(cc1)OCCCCCC
Title of publication	Synthesis, structures, and properties of unsymmetrical heteroacenes containing both pyrrole and furan rings.
Authors of publication	Kawaguchi, Keiko; Nakano, Koji; Nozaki, Kyoko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1199 - 1202
a	7.413 ± 0.009 Å
b	9.666 ± 0.012 Å
c	16.569 ± 0.018 Å
α	95.87 ± 0.02°
β	93.44 ± 0.02°
γ	105.96 ± 0.02°
Cell volume	1131 ± 2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0707
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.7107 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.	1504562.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504562.cif
42175	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504562 via cif-deposit CGI script.	1504562.cif