Crystallography Open Database

Information card for entry 1508922

Preview

Coordinates	1508922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H72 Cl N O2 P4 W
Calculated formula	C74 H72 Cl N O2 P4 W
SMILES	C(c1ccc(cc1)C#Cc1ccncc1)#[W]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1COCC1.C1CCOC1
Title of publication	FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads.
Authors of publication	Moravec, Davis B.; Hopkins, Michael D.
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	8
Pages of publication	1744 - 1755
a	9.887 ± 0.006 Å
b	12.071 ± 0.007 Å
c	26.395 ± 0.015 Å
α	90.302 ± 0.01°
β	92.637 ± 0.012°
γ	103.19 ± 0.01°
Cell volume	3063 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	0.787
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508922.cif
75479	2013-03-10	cif/ Adding structures of 1508922 via cif-deposit CGI script.	1508922.cif