Crystallography Open Database

Information card for entry 7121139

Preview

Coordinates	7121139.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ABK-466
Formula	C34 H46 N4 P2 S2 Se2
Calculated formula	C34 H46 N4 P2 S2 Se2
Title of publication	1,4-Additions of tricyclic 1,4-diphosphinines - a novel system to study σ-bond activation and π-π dispersion interactions.
Authors of publication	Koner, Abhishek; Kelemen, Zsolt; Schnakenburg, Gregor; Nyulászi, László; Streubel, Rainer
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	10
Pages of publication	1182 - 1184
a	18.5972 ± 0.0007 Å
b	13.2665 ± 0.0005 Å
c	15.6185 ± 0.0006 Å
α	90°
β	103.28 ± 0.0013°
γ	90°
Cell volume	3750.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0725
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
227998 (current)	2019-11-17	cif/ Updating files of 7121136, 7121137, 7121138, 7121139 Original log message: Adding full bibliography for 7121136--7121139.cif.	7121139.cif
205140	2018-01-13	cif/ Adding structures of 7121136, 7121137, 7121138, 7121139 via cif-deposit CGI script.	7121139.cif