Crystallography Open Database

Information card for entry 1514769

Preview

Coordinates	1514769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H101 Ag2 F3 N4 O6 S
Calculated formula	C67 H93 Ag2 F3 N4 O6 S
SMILES	[Ag]([O]([Ag]=C1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
Title of publication	A dinuclear silver hydride and an umpolung reaction of CO2
Authors of publication	Tate, Brandon K.; Wyss, Chelsea M.; Bacsa, John; Kluge, Kelly; Gelbaum, Leslie; Sadighi, Joseph P.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3068
a	10.5882 ± 0.0011 Å
b	16.8592 ± 0.0017 Å
c	20.8 ± 0.002 Å
α	74.883 ± 0.001°
β	79.955 ± 0.001°
γ	76.103 ± 0.001°
Cell volume	3454.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0859
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1514769.cif
110256	2014-04-18	cif/ Adding structures of 1514769, 1514770 via cif-deposit CGI script.	1514769.cif