Crystallography Open Database

Information card for entry 7214568

Preview

Structure parameters

Formula	C80 H98 Cl2 Cu4 N8 O28
Calculated formula	C80 H98 Cl2 Cu4 N8 O28
Title of publication	Metal complex analogues of crown ethers as the preorganized motif to stabilize aquated proton in solid state
Authors of publication	Jana, Arpita; Weyhermüller, Thomas; Mohanta, Sasankasekhar
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	20
Pages of publication	4099
a	13.8039 ± 0.0007 Å
b	44.74 ± 0.002 Å
c	15.9315 ± 0.0007 Å
α	90°
β	120.633 ± 0.003°
γ	90°
Cell volume	8466 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7214568.cif
180476	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 7/21/45.	7214568.cif
110307	2014-04-18	cif/ Adding structures of 7214566, 7214567, 7214568 via cif-deposit CGI script.	7214568.cif