Crystallography Open Database

Information card for entry 4135241

Preview

Coordinates	4135241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O2
Calculated formula	C18 H16 O2
Title of publication	Remote sp<sup>2</sup> C-H Carboxylation via Catalytic 1,4-Ni Migration with CO<sub>2</sub>.
Authors of publication	Börjesson, Marino; Janssen-Müller, Daniel; Sahoo, Basudev; Duan, Yaya; Wang, Xueqiang; Martin, Ruben
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	38
Pages of publication	16234 - 16239
a	8.656 ± 0.0008 Å
b	11.3735 ± 0.0008 Å
c	27.925 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2749.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
257121 (current)	2020-10-04	cif/ Updating files of 4135236, 4135237, 4135238, 4135239, 4135240, 4135241 Original log message: Adding full bibliography for 4135236--4135241.cif.	4135241.cif
256358	2020-09-12	cif/ Adding structures of 4135241 via cif-deposit CGI script.	4135241.cif