Crystallography Open Database

Information card for entry 7118305

Preview

Coordinates	7118305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 B N6 O2 S3 Zn
Calculated formula	C34 H47 B N6 O2 S3 Zn
SMILES	[Zn]123(OC=[O]1)[S]=c1n([BH](n4c(=[S]2)n(cc4)C(C)(C)C)n2c(=[S]3)n(cc2)C(C)(C)C)ccn1C(C)(C)C.c1ccccc1.c1ccccc1
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	10.3568 ± 0.0008 Å
b	19.5721 ± 0.0015 Å
c	10.5278 ± 0.0011 Å
α	90°
β	119.424 ± 0.001°
γ	90°
Cell volume	1858.8 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7118305.cif
173519	2016-01-06	cif/ Adding structures of 7118303, 7118304, 7118305, 7118306, 7118307 via cif-deposit CGI script.	7118305.cif