Crystallography Open Database

Information card for entry 4342428

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Structure parameters

Formula	C21 H16 N4 S2
Calculated formula	C21 H16 N4 S2
Title of publication	Concept for Enhancement of the Stability of Calcium-Bound Pyrazolyl-Substituted Methanides
Authors of publication	Müller, Christoph; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
Journal of publication	Inorganic Chemistry
Year of publication	2015
Pages of publication	150219085646005
a	5.6062 ± 0.0001 Å
b	13.071 ± 0.0003 Å
c	25.3361 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1856.59 ± 0.07 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0385
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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