Crystallography Open Database

Information card for entry 7121136

Preview

Coordinates	7121136.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ABK-435
Formula	C63 H92 N8 O8 P4 S4
Calculated formula	C63 H92 N8 O8 P4 S4
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	14.6456 ± 0.0008 Å
b	15.5637 ± 0.0009 Å
c	17.4714 ± 0.001 Å
α	67.92 ± 0.003°
β	78.389 ± 0.003°
γ	73.028 ± 0.003°
Cell volume	3510.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.2482
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7121136.cif
205140	2018-01-13	cif/ Adding structures of 7121136, 7121137, 7121138, 7121139 via cif-deposit CGI script.	7121136.cif