Crystallography Open Database

Information card for entry 7216171

Preview

Structure parameters

Formula	C60 H76 N4 O18 S4
Calculated formula	C60 H76 N4 O18 S4
SMILES	[C@@H]1([C@H](C(=O)N[C@H](C(=O)OC)CSCc2ccccc2)OCCOCCO[C@H]([C@H](C(=O)N[C@H](C(=O)OC)CSCc2ccccc2)OCCOCCO1)C(=O)N[C@H](C(=O)OC)CSCc1ccccc1)C(=O)N[C@H](C(=O)OC)CSCc1ccccc1
Title of publication	A Doubly Hermaphroditic Chiral Crown Ether
Authors of publication	Harrowfield, Jack M.; Hirsch, Anna Katharina Herta; sirlin, claude; Lehn, Jean-Marie
Journal of publication	CrystEngComm
Year of publication	2014
a	9.3854 ± 0.0005 Å
b	14.0773 ± 0.0006 Å
c	14.0972 ± 0.0006 Å
α	65.54 ± 0.002°
β	70.737 ± 0.002°
γ	79.985 ± 0.002°
Cell volume	1598.95 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216171.cif
180492	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216171.cif
114584	2014-05-28	cif/ Adding structures of 7216171 via cif-deposit CGI script.	7216171.cif