Crystallography Open Database

Information card for entry 7711894

Preview

Coordinates	7711894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 B F15 W Zr
Calculated formula	C50 H32 B F15 W Zr
SMILES	[WH2]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B](c1c(c(c(c(c1F)F)F)F)[F][Zr]1234%10%11%12%13([c]%149[cH]5[cH]6[cH]7[cH]8%14)([cH]5[cH]4[cH]3[cH]2[cH]15)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1.c1ccccc1
Title of publication	Tweaking the bridge in metallocene Zr(IV)/W(IV) bimetallic hydrides.
Authors of publication	Fernando, Selwin; Landrini, Martina; Macchioni, Alceo; Hughes, David L.; Budzelaar, Peter H. M.; Rocchigiani, Luca
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	2
Pages of publication	394 - 408
a	9.4755 ± 0.0001 Å
b	17.8277 ± 0.0002 Å
c	24.953 ± 0.0002 Å
α	90°
β	93.234 ± 0.001°
γ	90°
Cell volume	4208.51 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0183
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.0361
Weighted residual factors for all reflections included in the refinement	0.0365
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
283285 (current)	2023-05-05	cif/ Updating files of 7711889, 7711890, 7711891, 7711892, 7711893, 7711894 Original log message: Adding full bibliography for 7711889--7711894.cif.	7711894.cif
279809	2022-12-09	cif/ Adding structures of 7711889, 7711890, 7711891, 7711892, 7711893, 7711894 via cif-deposit CGI script.	7711894.cif