Crystallography Open Database

Information card for entry 4131107

Preview

Coordinates	4131107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H19.5 Cl N6 S3 Zn
Calculated formula	C17.5 H19.5 Cl N6 S3 Zn
Title of publication	Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.
Authors of publication	Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	44
Pages of publication	14542 - 14545
a	12.8684 ± 0.0012 Å
b	13.0973 ± 0.0012 Å
c	15.5044 ± 0.0014 Å
α	72.506 ± 0.001°
β	85.102 ± 0.001°
γ	62.559 ± 0.001°
Cell volume	2207.5 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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