Crystallography Open Database

Information card for entry 7118307

Preview

Coordinates	7118307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 B F N6 S4 Zn
Calculated formula	C27 H38 B F N6 S4 Zn
SMILES	[Zn]12([S]=c3n([BH](n4c(=[S]1)n(C(C)(C)C)cc4)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C)Sc1ccc(F)cc1
Title of publication	Synthesis, structure and reactivity of [Tm(Bu(t))]ZnH, a monomeric terminal zinc hydride compound in a sulfur-rich coordination environment: access to a heterobimetallic compound.
Authors of publication	Kreider-Mueller, Ava; Quinlivan, Patrick J.; Rauch, Michael; Owen, Jonathan S.; Parkin, Gerard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	11
Pages of publication	2358 - 2361
a	13.199 ± 0.005 Å
b	17.979 ± 0.006 Å
c	13.504 ± 0.005 Å
α	90°
β	92.785 ± 0.005°
γ	90°
Cell volume	3201 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.1651
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
175884 (current)	2016-02-04	cif/ Updating files of 7118303, 7118304, 7118305, 7118306, 7118307 Original log message: Adding full bibliography for 7118303--7118307.cif.	7118307.cif
173519	2016-01-06	cif/ Adding structures of 7118303, 7118304, 7118305, 7118306, 7118307 via cif-deposit CGI script.	7118307.cif