Crystallography Open Database

Information card for entry 7714555

Preview

Coordinates	7714555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 O3 P S2
Calculated formula	C12 H9 O3 P S2
SMILES	P(=O)(O)(O)c1cc2Sc3c(Sc2cc1)cccc3
Title of publication	A new series of magnetic and luminescent layered hybrid materials obtained from thianthrene phosphonic acid: M(H<sub>2</sub>O)PO<sub>3</sub>-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub> (M = Cu, Zn) and M(H<sub>2</sub>O)<sub>2</sub>(PO<sub>2</sub>OH-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub>)<sub>2</sub> (M = Mn, Co).
Authors of publication	Letheux, Geoffrey; Ganesan, Parameshwari; Veillon, Fabien; Varignon, Julien; Perez, Olivier; Cardin, Julien; Labbé, Christophe; Rogez, Guillaume; Ligeour, Mathilde; Jaffrès, Paul-Alain; Rueff, Jean-Michel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	4.80963 ± 0.00005 Å
b	10.61773 ± 0.00011 Å
c	24.017 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1226.48 ± 0.02 Å³
Cell temperature	292.85 ± 0.1 K
Ambient diffraction temperature	292.85 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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