Crystallography Open Database

Information card for entry 1566689

Preview

Coordinates	1566689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 B2 N2 P2
Calculated formula	C26 H40 B2 N2 P2
SMILES	[BH3][P@](Cc1ccccc1C[P@]([BH3])(c1ccccn1)C(C)(C)C)(c1ccccn1)C(C)(C)C
Title of publication	(In situ) spectroscopic studies on state-of-the-art Pd(ii) catalysts in solution for the alkoxycarbonylation of alkenes
Authors of publication	Kucmierczyk, Peter; Behrens, Stephan; Kubis, Christoph; Baumann, Wolfgang; Wei, Zhihong; Jiao, Haijun; Dong, Kaiwu; Spannenberg, Anke; Neumann, Helfried; Jackstell, Ralf; Börner, Armin; Franke, Robert; Beller, Matthias
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	10
Pages of publication	3175 - 3189
a	9.1591 ± 0.0008 Å
b	11.3142 ± 0.001 Å
c	15.1394 ± 0.0014 Å
α	103.273 ± 0.002°
β	102.525 ± 0.002°
γ	105.201 ± 0.002°
Cell volume	1408 ± 0.2 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	0.0361
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
275777 (current)	2022-06-06	cif/ Updating files of 1566688, 1566689, 1566690 Original log message: Adding full bibliography for 1566688--1566690.cif.	1566689.cif
273933	2022-03-24	cif/ Adding structures of 1566688, 1566689, 1566690 via cif-deposit CGI script.	1566689.cif