Crystallography Open Database

Information card for entry 7053241

Preview

Coordinates	7053241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N3 O3
Calculated formula	C21 H29 N3 O3
SMILES	O=C1N(C(=O)N(CCCC)C(=O)C1=Cc1ccc(N(C)C)cc1)CCCC
Title of publication	N,N′-Dibutylbarbituric acid as an acceptor moiety in push‒pull chromophores
Authors of publication	Klikar, Milan; Bureš, Filip; Pytela, Oldřich; Mikysek, Tomáš; Padělková, Zdeňka; Barsella, Alberto; Dorkenoo, Kokou; Achelle, Sylvain
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	12
Pages of publication	4230
a	7.878 ± 0.0004 Å
b	8.885 ± 0.0008 Å
c	14.7671 ± 0.0016 Å
α	82.567 ± 0.007°
β	84.778 ± 0.007°
γ	76.935 ± 0.006°
Cell volume	996.38 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1326
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053241.cif
91647	2013-12-13	cif/ Adding structures of 7053240, 7053241 via cif-deposit CGI script.	7053241.cif