Crystallography Open Database

Information card for entry 7121138

Preview

Coordinates	7121138.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ABK-445
Formula	C129 H174 Cl2 N20 O8 P8 S8
Calculated formula	C129 H174 Cl2 N20 O8 P8 S8
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	27.7111 ± 0.0012 Å
b	14.5378 ± 0.0007 Å
c	21.9682 ± 0.0016 Å
α	90°
β	126.366 ± 0.0011°
γ	90°
Cell volume	7126.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2022
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7121138.cif
205140	2018-01-13	cif/ Adding structures of 7121136, 7121137, 7121138, 7121139 via cif-deposit CGI script.	7121138.cif