Crystallography Open Database

Information card for entry 7225363

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Structure parameters

Formula	C26 H26 Br2 Cu N6 O2 S2
Calculated formula	C26 H26 Br2 Cu N6 O2 S2
SMILES	[Cu]12([n]3c(NC(Nc4cc(ccc4)SC)=[O]1)cccc3)([n]1c(NC(Nc3cc(ccc3)SC)=[O]2)cccc1)(Br)Br
Title of publication	Anion hydrogen bonding from a ‘revealed’ urea ligand
Authors of publication	Qureshi, Naseem; Yufit, Dmitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	28
Pages of publication	5333
a	7.8394 ± 0.0016 Å
b	8.192 ± 0.0016 Å
c	12.372 ± 0.003 Å
α	104.4 ± 0.03°
β	92.42 ± 0.03°
γ	116.28 ± 0.03°
Cell volume	679.3 ± 0.4 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225363.cif
185268	2016-08-07	cif/ Updating files of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 Original log message: Adding full bibliography for 7225358--7225363.cif.	7225363.cif
183158	2016-05-31	cif/ Adding structures of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 via cif-deposit CGI script.	7225363.cif