Crystallography Open Database

Information card for entry 4114975

Preview

Coordinates	4114975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Br2 O4
Calculated formula	C10 H12 Br2 O4
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	8.3045 ± 0.0009 Å
b	5.5002 ± 0.0007 Å
c	13.84 ± 0.002 Å
α	90°
β	95.622 ± 0.008°
γ	90°
Cell volume	629.12 ± 0.14 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114975.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114975.cif
68359	2012-10-25	cif/ Adding structures of 4114975 via cif-deposit CGI script.	4114975.cif