Crystallography Open Database

Information card for entry 7111676

Preview

Coordinates	7111676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H80 N12 O14 S3 Zn3.5
Calculated formula	C81 H80 N12 O14 S3 Zn3.5
Title of publication	A water reduction process performed by zinc metal under very mild conditions
Authors of publication	Romero, María J.; Pedrido, Rosa; González-Noya, Ana M.; Martínez-Calvo, Miguel; Zaragoza, Guillermo; Bermejo, Manuel R.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5115 - 5117
a	15.344 ± 0.005 Å
b	16.139 ± 0.005 Å
c	18.408 ± 0.006 Å
α	75.772 ± 0.005°
β	81.362 ± 0.005°
γ	70.021 ± 0.004°
Cell volume	4142 ± 2 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	0.0953
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	7111676.cif
96730	2014-01-29	cif/ Adding structures of 7111676 via cif-deposit CGI script.	7111676.cif