Crystallography Open Database

Information card for entry 1529279

Preview

Coordinates	1529279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Br2 O4
Calculated formula	C10 H10 Br2 O4
Title of publication	Halogen Bond Effect for Single-Crystal-to-Single-Crystal Transformation: Topochemical Polymerization of Substituted Quinodimethane
Authors of publication	Itoh, Takahito; Nomura, Shinji; Nakasho, Hirofumi; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Macromolecules
Year of publication	2015
Journal volume	48
Journal issue	15
Pages of publication	5450
a	6.795 ± 0.002 Å
b	8.051 ± 0.002 Å
c	11.928 ± 0.003 Å
α	98.28 ± 0.02°
β	103.43 ± 0.02°
γ	106.3 ± 0.02°
Cell volume	593.7 ± 0.3 Å³
Cell temperature	93.2 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 significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.2992
Goodness-of-fit parameter for all reflections included in the refinement	1.322
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529279.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529279.cif
154718	2015-09-06	cif/ Updating files of 1529278, 1529279 Original log message: Adding full bibliography for 1529278--1529279.cif.	1529279.cif
152489	2015-07-24	cif/ Adding structures of 1529279 via cif-deposit CGI script.	1529279.cif