Crystallography Open Database

Information card for entry 7706296

Preview

Coordinates	7706296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br Cr O6 S2
Calculated formula	C20 H19 Br Cr O6 S2
SMILES	Brc1c(sc2c3c(sc12)C(=[Cr](=C3OCC)(C#[O])(C#[O])(C#[O])C#[O])OCC)CCCC
Title of publication	Chelated Fischer carbene complexes of annulated thiophenes: synthesis, structure and electrochemistry.
Authors of publication	Lamprecht, Zandria; Malan, Frederick P.; Fernández, Israel; Lotz, Simon; Bezuidenhout, Daniela I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	43
Pages of publication	15339 - 15354
a	7.5092 ± 0.0002 Å
b	10.8694 ± 0.0003 Å
c	15.5717 ± 0.0003 Å
α	100.253 ± 0.002°
β	102.1 ± 0.002°
γ	108.802 ± 0.003°
Cell volume	1134.27 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260524 (current)	2021-01-05	cif/ Adding structures of 7706296, 7706297, 7706298, 7706299, 7706300, 7706301 via cif-deposit CGI script.	7706296.cif