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

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4326078.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4326078.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326078.cif
47119	2012-03-22	../uploads/cif-deposit/cod/cif Adding structures of 4326078 via cif-deposit CGI script.	4326078.cif