Crystallography Open Database

Information card for entry 7211405

Preview

Coordinates	7211405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cu N2 O7 S2
Calculated formula	C14 H11 Cu N2 O7 S2
Title of publication	Metallosupramolecular compounds based on Cu(ii)/oxalate/twisted NSSN ligands showing a new in situ S‒C bond cleavage
Authors of publication	Lago, Ana Belén; Carballo, Rosa; Fabelo, Oscar; Fernández-Hermida, Nuria; Lloret, Francesc; Vázquez-López, Ezequiel M.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	48
Pages of publication	10550
a	9.7573 ± 0.001 Å
b	16.7259 ± 0.0017 Å
c	10.2055 ± 0.001 Å
α	90°
β	95.508 ± 0.002°
γ	90°
Cell volume	1657.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	0.754
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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