Crystallography Open Database

Information card for entry 4085621

Preview

Coordinates	4085621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl2 N2 P2 S Si3 Zr
Calculated formula	C34 H48 Cl2 N2 P2 S Si3 Zr
SMILES	[Zr]12(C(P(c3ccccc3)(c3ccccc3)=[N]1[Si](C)(C)C)P(c1ccccc1)(c1ccccc1)=[S]2)(Cl)(Cl)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Oxo-Bridged Bis(group 4 metal unsymmetric phosphonium-stabilized carbene) Complexes
Authors of publication	Guo, Jia-Yi; Chan, Yuk-Chi; Li, Yongxin; Ganguly, Rakesh; So, Cheuk-Wai
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1238
a	10.0221 ± 0.0002 Å
b	10.187 ± 0.0002 Å
c	19.9255 ± 0.0003 Å
α	102.453 ± 0.001°
β	94.499 ± 0.001°
γ	94.908 ± 0.001°
Cell volume	1969.31 ± 0.06 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085621.cif
138299	2015-06-05	cif/ Updating files of 4085616, 4085617, 4085618, 4085619, 4085620, 4085621, 4085622 Original log message: Adding full bibliography for 4085616--4085622.cif.	4085621.cif
133960	2015-03-17	cif/ Adding structures of 4085616, 4085617, 4085618, 4085619, 4085620, 4085621, 4085622 via cif-deposit CGI script.	4085621.cif