Crystallography Open Database

Information card for entry 1507706

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Structure parameters

Chemical name	N,N'-Dibutyl-trithienodipyrrole
Formula	C20 H22 N2 S3
Calculated formula	C20 H22 N2 S3
SMILES	s1ccc2n(c3c(c12)sc1c3n(c2c1scc2)CCCC)CCCC
Title of publication	Synthesis of nitrogen-bridged terthiophenes by tandem buchwald-hartwig coupling and their properties.
Authors of publication	Mitsudo, Koichi; Shimohara, Shuichi; Mizoguchi, Jun; Mandai, Hiroki; Suga, Seiji
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2702 - 2705
a	11.242 ± 0.018 Å
b	13.432 ± 0.019 Å
c	13.31 ± 0.02 Å
α	90°
β	110.2 ± 0.03°
γ	90°
Cell volume	1886 ± 5 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 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	0.137
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2318
Weighted residual factors for all reflections included in the refinement	0.2749
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507706.cif
176729	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.	1507706.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507706.cif
59799	2012-06-13	cif/ Adding structures of 1507702, 1507703, 1507704, 1507705, 1507706, 1507707 via cif-deposit CGI script.	1507706.cif