Crystallography Open Database

Information card for entry 1552019

1552018 << 1552019 >> 1552020

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Structure parameters

Chemical name	(NE,N'E,N''E,N'''E)-4,4',4'',4'''-(ethene-1,1,2,2-tetrayl)tetrakis(N-benzylideneaniline)
Formula	C56 H44 Cl2 N4
Calculated formula	C56 H44 Cl2 N4
Title of publication	Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
Authors of publication	Laura Ascherl; Torben Sick; Johannes T. Margraf; Saul H. Lapidus; Mona Calik; Christina Hettstedt; Konstantin Karaghiosoff; Markus Doblinger; Timothy Clark; Karena W. Chapman; Florian Auras; Thomas Bein
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	310 - 316
a	9.321 ± 0.0005 Å
b	15.264 ± 0.0009 Å
c	16.653 ± 0.0007 Å
α	74.721 ± 0.004°
β	84.365 ± 0.004°
γ	78.162 ± 0.004°
Cell volume	2234.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0874
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552019.cif
216828	2019-07-08	cif/ Adding structures of 1552019 via cif-deposit CGI script.	1552019.cif