Crystallography Open Database

Information card for entry 7111733

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Structure parameters

Formula	C74 H72 O8
Calculated formula	C74 H72 O8
SMILES	c1(c(COc2cc(ccc2)C)c(c(c2c1c(c(c(c2COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cccc(c1)C
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	16.568 ± 0.0002 Å
b	16.568 ± 0.0002 Å
c	26.0484 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7150.25 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2507
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111733.cif
180231	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.	7111733.cif
96755	2014-01-29	cif/ Adding structures of 7111733, 7111734, 7111735 via cif-deposit CGI script.	7111733.cif