Crystallography Open Database

Information card for entry 7113049

Preview

Coordinates	7113049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Br Fe O2
Calculated formula	C19 H13 Br Fe O2
SMILES	Brc1cc2C(=O)/C(=C/[c]34[cH]5[Fe]6789%10%113([cH]([cH]59)[cH]46)[cH]3[cH]8[cH]%11[cH]7[cH]%103)Oc2cc1
Title of publication	Synthesis of cytotoxic ferrocenyl flavones via a ferricenium-mediated 1,6-oxidative cyclization.
Authors of publication	Monserrat, Jean-Philippe; Chabot, Guy G.; Hamon, Louis; Quentin, Lionel; Scherman, Daniel; Jaouen, Gérard; Hillard, Elizabeth A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5145 - 5147
a	7.5434 ± 0.0007 Å
b	14.7364 ± 0.0017 Å
c	13.8726 ± 0.0008 Å
α	90°
β	99.146 ± 0.008°
γ	90°
Cell volume	1522.5 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for all reflections	0.0622
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	0.9735
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113049.cif
112222	2014-04-30	cif/ Adding structures of 7113049 via cif-deposit CGI script.	7113049.cif