Crystallography Open Database

Information card for entry 7217733

Preview

Coordinates	7217733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br2 S2
Calculated formula	C14 H12 Br2 S2
SMILES	Brc1sc2c3sc(Br)cc3C3(CCCCC3)c2c1
Title of publication	Highly Efficient and Facile Alkylation of 4H-Cyclopenta [2,1-b:3,4-b’]dithiophene in Water
Authors of publication	Iyer, Parameswar K.; Bhim Raju, Telugu; Gopikrishna, Peddaboodi
Journal of publication	RSC Advances
Year of publication	2014
a	6.5657 ± 0.0004 Å
b	15.4051 ± 0.0008 Å
c	14.3212 ± 0.0007 Å
α	90°
β	100.183 ± 0.005°
γ	90°
Cell volume	1425.7 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.1046
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217733.cif
121935	2014-08-14	cif/ Adding structures of 7217733 via cif-deposit CGI script.	7217733.cif