Crystallography Open Database

Information card for entry 1551924

1551923 << 1551924 >> 1551925

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Coordinates	1551924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 F3 N O3 W
Calculated formula	C15 H10 F3 N O3 W
SMILES	c1(C(F)(F)F)ccc(C[c]23[cH]4[cH]5[cH]6[cH]2[WH]3456(C#[O])(C#[O])C#[O])nc1
Title of publication	Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
Authors of publication	Tianfei Liu; Meiyuan Guo; Andreas Orthaber; Reiner Lomoth; Marcus Lundberg; Sascha Ott; Leif Hammarstrom
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	881 - 887
a	20.0122 ± 0.0015 Å
b	9.8352 ± 0.0007 Å
c	7.4416 ± 0.0006 Å
α	90°
β	90.639 ± 0.005°
γ	90°
Cell volume	1464.59 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0825
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
216653 (current)	2019-07-01	cif/ Adding structures of 1551924 via cif-deposit CGI script.	1551924.cif