Crystallography Open Database

Information card for entry 4328376

Preview

Coordinates	4328376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H16 F30 N8 O3 W2
Calculated formula	C74 H16 F30 N8 O3 W2
SMILES	[W]123456([W]789(O1)(O2)(O3)[n]1c2ccc1=C(c1ccc(C(=c3ccc(=C(c%10ccc2n9%10)c2c(c(c(c(c2F)F)F)F)F)n83)c2c(c(c(c(c2F)F)F)F)F)n71)c1c(c(c(c(c1F)F)F)F)F)[n]1c2ccc1=C(c1ccc(C(=c3ccc(=C(c7ccc2n67)c2c(c(c(c(c2F)F)F)F)F)n53)c2c(c(c(c(c2F)F)F)F)F)n41)c1c(c(c(c(c1F)F)F)F)F
Title of publication	5d Early-Transition-Metal Corroles: a Trioxo-Bridged Binuclear Tungsten(VI) Derivative
Authors of publication	Izana Nigel-Etinger; Israel Goldberg; Zeev Gross
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1983 - 1985
a	12.2271 ± 0.0007 Å
b	16.5676 ± 0.0012 Å
c	18.7326 ± 0.0018 Å
α	95.614 ± 0.005°
β	97.52 ± 0.005°
γ	108.921 ± 0.005°
Cell volume	3518.8 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0932
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
179386 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83.	4328376.cif
77342	2013-03-26	cif/ Adding structures of 4328376 via cif-deposit CGI script.	4328376.cif