Crystallography Open Database

Information card for entry 7216588

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Structure parameters

Formula	C54 H42 Cu3 N14 O8
Calculated formula	C54 H42 Cu3 N14 O8
SMILES	c1cccc2[n]1[Cu]1([n]3c(N2)cccc3)[n]2ccccc2Nc2[n]1cccc2.O1[Cu]2([n]3c(ccc(c3)C(=O)[O-])C1=O)[n]1c(ccc(c1)C(=O)[O-])C(=O)O2.c1cccc2[n]1[Cu]1([n]3c(N2)cccc3)[n]2ccccc2Nc2[n]1cccc2
Title of publication	Two Cu(ii) complexes synthesized by using a solid-state compound with an extended crystal structure as the copper-ion source
Authors of publication	Lu, Jack Y.; Schauss, Vaughn
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	105
Pages of publication	623
a	7.5427 ± 0.0003 Å
b	12.6346 ± 0.0006 Å
c	13.8675 ± 0.0006 Å
α	79.491 ± 0.001°
β	83.787 ± 0.001°
γ	81.277 ± 0.001°
Cell volume	1279.94 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	7216588.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216588.cif
116862	2014-06-14	cif/ Adding structures of 7216587, 7216588 via cif-deposit CGI script.	7216588.cif