Crystallography Open Database

Information card for entry 7111734

Preview

Coordinates	7111734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77.28 H72 O8 S6.56
Calculated formula	C77.279 H72 O8 S6.558
Title of publication	The first members of the octasubstituted naphthalene spider-host series with type I (abababab) conformation: gateway to new nano-host gas storage materials
Authors of publication	Farrugia, Louis J.; Gall, James H.; MacNicol, David D.; MacSween, Ross
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5241 - 5243
a	15.7611 ± 0.0009 Å
b	17.0636 ± 0.0009 Å
c	26.4663 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	7117.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2134
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation probe	x-ray
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111734.cif
96755	2014-01-29	cif/ Adding structures of 7111733, 7111734, 7111735 via cif-deposit CGI script.	7111734.cif