Crystallography Open Database

Information card for entry 1543775

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Structure parameters

Formula	C40 H22 F10 O8
Calculated formula	C40 H22 F10 O8
SMILES	Fc1c(COC(=O)C(=C2C=CC(C=C2)=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
Title of publication	Formation of Bundle Assemblies of Stereoregular Polymers in Thermal Solid-State Polymerization of 7,7,8,8-Tetrakis(aryloxycarbonyl)-p-quinodimethanes
Authors of publication	Itoh, Takahito; Morita, Erica; Takakura, Ryohei; Nakajima, Hiroto; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Macromolecules
Year of publication	2016
Journal volume	49
Journal issue	13
Pages of publication	4802
a	12.8116 ± 0.0003 Å
b	7.9273 ± 0.00017 Å
c	16.8621 ± 0.0004 Å
α	90°
β	95.3096 ± 0.0013°
γ	90°
Cell volume	1705.19 ± 0.07 Å³
Cell temperature	93.1 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 significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.3054
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543775.cif
184848	2016-08-05	cif/ Adding structures of 1543775 via cif-deposit CGI script.	1543775.cif