Crystallography Open Database

Information card for entry 1553638

Preview

Coordinates	1553638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 N2 O4
Calculated formula	C36 H40 N2 O4
SMILES	C1(=O)C2C(C(=O)N(C=2c2c(C)c3ccccc3o2)CCCCCC)=C(c2c(C)c3ccccc3o2)N1CCCCCC
Title of publication	The impact of interplay between electronic and steric effects on the synthesis and the linear and non-linear optical properties of diketopyrrolopyrrole bearing benzofuran moieties
Authors of publication	Purc, Anna; Koszarna, Beata; Iachina, Irina; Friese, Daniel H.; Tasior, Mariusz; Sobczyk, Krzysztof; Pędziński, Tomasz; Brewer, Jonathan; Gryko, Daniel T.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	724
a	11.882 ± 0.002 Å
b	6.1567 ± 0.0013 Å
c	22.083 ± 0.004 Å
α	90°
β	99.617 ± 0.015°
γ	90°
Cell volume	1592.8 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1821
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
235236 (current)	2019-11-23	cif/ Adding structures of 1553638 via cif-deposit CGI script.	1553638.cif