Crystallography Open Database

Information card for entry 1519330

1519329 << 1519330 >> 1519331

Preview

Coordinates	1519330.cif
External links	PubChem

Structure parameters

Formula	C28 H26 Cl2 Cu N4 O10
Calculated formula	C28 H26 Cl2 Cu N4 O10
SMILES	[Cu]1234[O](CC[N]2(Cc2[n]1cccc2)CCOc1c2[n]4cccc2ccc1)c1c2[n]3cccc2ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	C28H26Cl2CuN4O10
Authors of publication	Amoroso, Angelo; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	832
a	11.024 ± 0.0006 Å
b	12.5301 ± 0.0008 Å
c	21.163 ± 0.0014 Å
α	90°
β	96.56 ± 0.002°
γ	90°
Cell volume	2904.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0978
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	1519330.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.	1519330.cif
135681	2015-05-07	cif/ Adding structures of 1519330 via cif-deposit CGI script.	1519330.cif