Crystallography Open Database

Information card for entry 4326078

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Structure parameters

Formula	C60 H72 N4 O8 S4
Calculated formula	C60 H72 N4 O8 S4
SMILES	c12nc(COc3c(CSCCN(C(=O)OC(C)(C)C)CCSCc4c(OCc5nc(COc6c(cccc6)CSCCN(C(=O)OC(C)(C)C)CCSCc6c(OC2)cccc6)ccc5)cccc4)cccc3)ccc1
Title of publication	Extra Large Macrocycle: 40-Membered Macrocycle via 2:2 Cyclization and Its Dimercury(II) Complex
Authors of publication	Daram Jung; Rie Chamura; Yoichi Habata; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8392 - 8396
a	11.1337 ± 0.0004 Å
b	11.4072 ± 0.0004 Å
c	12.897 ± 0.0004 Å
α	65.292 ± 0.002°
β	89.438 ± 0.002°
γ	73.899 ± 0.002°
Cell volume	1419.04 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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