Crystallography Open Database

Information card for entry 7225358

Preview

Coordinates	7225358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl2 Cu N3 O S
Calculated formula	C13 H13 Cl2 Cu N3 O S
SMILES	[Cu]1(Cl)(Cl)[O]=C(Nc2cc(SC)ccc2)Nc2[n]1cccc2
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	7.768 ± 0.0016 Å
b	9.1578 ± 0.0018 Å
c	10.466 ± 0.002 Å
α	90.77 ± 0.03°
β	98.75 ± 0.03°
γ	95.52 ± 0.03°
Cell volume	732.2 ± 0.3 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	0.1007
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2365
Weighted residual factors for all reflections included in the refinement	0.2519
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
185268 (current)	2016-08-07	cif/ Updating files of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 Original log message: Adding full bibliography for 7225358--7225363.cif.	7225358.cif
183158	2016-05-31	cif/ Adding structures of 7225358, 7225359, 7225360, 7225361, 7225362, 7225363 via cif-deposit CGI script.	7225358.cif