Crystallography Open Database

Information card for entry 4003697

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Structure parameters

Formula	C40 H28 N4 O4
Calculated formula	C40 H28 N4 O4
SMILES	O=C1N(C(=O)c2c3c1cnc1c4c5c(ncc6C(=O)N(C(=O)c(cc4)c56)CCCc4ccccc4)c(c31)cc2)CCCc1ccccc1
Title of publication	Cooperative Aggregations of Nitrogen-Containing Perylene Diimides Driven by Rigid and Flexible Functional Groups
Authors of publication	Kumagai, Shohei; Ishii, Hiroyuki; Watanabe, Go; Annaka, Tatsuro; Fukuzaki, Eiji; Tani, Yukio; Sugiura, Hiroki; Watanabe, Tetsuya; Kurosawa, Tadanori; Takeya, Jun; Okamoto, Toshihiro
Journal of publication	Chemistry of Materials
Year of publication	2020
a	4.7896 ± 0.0002 Å
b	50.055 ± 0.003 Å
c	6.505 ± 0.0004 Å
α	90°
β	105.331 ± 0.007°
γ	90°
Cell volume	1504.03 ± 0.15 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003697.cif
258560	2020-10-23	cif/ Adding structures of 4003697 via cif-deposit CGI script.	4003697.cif