Crystallography Open Database

Information card for entry 1519346

1519345 << 1519346 >> 1519347

Preview

Coordinates	1519346.cif
External links	PubChem

Structure parameters

Formula	C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6
Calculated formula	C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6
SMILES	[Cu]1([O]=S(C)C)([O]=S(C)C)([O]=P(O[Cu]2([O]=P(O1)(c1ccccc1)c1ccccc1)[O]=P(O[Cu]([O]=S(C)C)([O]=S(C)C)([O]=P(O2)(c1ccccc1)c1ccccc1)[n]1c(sc2c1ccc(Cl)c2)N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c(sc2c1ccc(Cl)c2)N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	C70H74Cl2Cu3N4O12P4S6 . 2PF6
Authors of publication	Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	724
a	29.4892 ± 0.0005 Å
b	10.7143 ± 0.0002 Å
c	34.1321 ± 0.0006 Å
α	90°
β	97.653 ± 0.004°
γ	90°
Cell volume	10688.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1439
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519346.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519346.cif
135697	2015-05-07	cif/ Adding structures of 1519346 via cif-deposit CGI script.	1519346.cif