Crystallography Open Database

Information card for entry 1551926

1551925 << 1551926 >> 1551927

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Coordinates	1551926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O4 W
Calculated formula	C15 H13 N O4 W
SMILES	[WH]1234([c]5([cH]2[cH]3[cH]4[cH]15)Cc1nccc(OC)c1)(C#[O])(C#[O])C#[O]
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	8.2435 ± 0.0003 Å
b	8.3778 ± 0.0002 Å
c	11.8392 ± 0.0004 Å
α	103.606 ± 0.001°
β	98.72 ± 0.002°
γ	108.776 ± 0.001°
Cell volume	729.09 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
216655 (current)	2019-07-01	cif/ Adding structures of 1551926 via cif-deposit CGI script.	1551926.cif