Crystallography Open Database

Information card for entry 4114986

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Coordinates	4114986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br2 O4
Calculated formula	C20 H16 Br2 O4
SMILES	c1c(ccc(COC(=O)/C=C\C=C/C(=O)OCc2ccc(cc2)Br)c1)Br
Title of publication	Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions
Authors of publication	Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8891 - 8902
a	5.683 ± 0.0126 Å
b	5.206 ± 0.0122 Å
c	32.256 ± 0.0726 Å
α	90 ± 0°
β	92.95 ± 0.001°
γ	90 ± 0°
Cell volume	953 ± 4 Å³
Cell temperature	298 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 significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.0935
Goodness-of-fit parameter for significantly intense reflections	4.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	xray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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