Crystallography Open Database

Information card for entry 4003627

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Structure parameters

Formula	C70 H58 Cl2 N2 O5
Calculated formula	C70 H58 Cl2 N2 O5
SMILES	ClCCl.O=C1N(C(=O)c2ccc3c4ccc5C(=O)N(C(=O)c6cc(Oc7c(cc(cc7C(c7ccccc7)c7ccccc7)C)C(c7ccccc7)c7ccccc7)c(c7ccc1c2c37)c4c56)C1CCCCC1)C1CCCCC1
Title of publication	1-Mono- and 1,7-Disubstituted Perylene Bisimide Dyes with Voluminous Groups at Bay Positions: In Search for Highly Effective Solid-State Fluorescence Materials
Authors of publication	Stolte, Matthias; Schembri, Tim; Süß, Jasmin; Schmidt, David; Krause, Ana-Maria; Vysotsky, Myroslav O.; Würthner, Frank
Journal of publication	Chemistry of Materials
Year of publication	2020
a	12.0932 ± 0.0007 Å
b	14.5751 ± 0.0009 Å
c	17.0408 ± 0.001 Å
α	72.281 ± 0.003°
β	70.244 ± 0.003°
γ	87.08 ± 0.003°
Cell volume	2688.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	4003627.cif
254240	2020-07-14	cif/ Adding structures of 4003627 via cif-deposit CGI script.	4003627.cif