Crystallography Open Database

Information card for entry 4025110

Preview

Coordinates	4025110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Cl
Calculated formula	C9 H8 Cl
Title of publication	Synthesis of 1,4-Dichloro-1,3-butadienes by Rhodium Complex Catalyzed Reaction of Terminal Alkynes with Trichloroacetyl Chloride
Authors of publication	Taigo Kashiwabara; Kouichirou Fuse; Takeshi Muramatsu; Masato Tanaka
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	9433 - 9439
a	5.684 ± 0.004 Å
b	8.214 ± 0.005 Å
c	8.368 ± 0.005 Å
α	71.037 ± 0.017°
β	82.51 ± 0.02°
γ	82.59 ± 0.02°
Cell volume	364.8 ± 0.4 Å³
Cell temperature	113.1 K
Ambient diffraction temperature	113 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4025110.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4025110.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025110.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4025110.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4025110.cif