Crystallography Open Database

Information card for entry 7217275

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Structure parameters

Formula	C60 H42 Cu6 O18
Calculated formula	C60 H42 Cu6 O18
SMILES	C12c3ccc(cc3)OCc3cc4cc(c3)COc3ccc(C5=[O][Cu]678OC9c%10ccc(cc%10)OCc%10cc%11cc(c%10)COc%10ccc(cc%10)C%10=[O][Cu]%12%13(O1)[Cu]16([O]=2)(OC(=[O][Cu]81O5)c1ccc(OC%11)cc1)[Cu]17%12([O]=9)OC(=[O][Cu]%131O%10)c1ccc(OC4)cc1)cc3
Title of publication	A hexanuclear Cu(I) cluster supported by cuprophilic interaction: Effects of aromatics on luminescence properties
Authors of publication	Chakraborty, Anindita; Kumar, Ramachandran Krishna; Yamijala, Sharma SRK Chaitanya; Pati, Swapan; Maji, Tapas Kumar
Journal of publication	RSC Advances
Year of publication	2014
a	11.0572 ± 0.0017 Å
b	11.7719 ± 0.0011 Å
c	12.2096 ± 0.0017 Å
α	69.518 ± 0.011°
β	67.483 ± 0.014°
γ	65.832 ± 0.012°
Cell volume	1303.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	7217275.cif
180503	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 7/21/72.	7217275.cif
120990	2014-07-31	cif/ Adding structures of 7217275 via cif-deposit CGI script.	7217275.cif