Crystallography Open Database

Information card for entry 4347983

Preview

Coordinates	4347983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 N Ni O2 P2 S4
Calculated formula	C44 H46 N Ni O2 P2 S4
Title of publication	New Selective Synthesis of Dithiaboroles as a Viable Pathway to Functionalized Benzenedithiolenes and Their Complexes.
Authors of publication	Schlindwein, Simon H.; Bader, Katharina; Sibold, Carlo; Frey, Wolfgang; Neugebauer, Petr; Orlita, Milan; Slageren, Joris van; Gudat, Dietrich
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6186 - 6194
a	12.69 ± 0.002 Å
b	13.161 ± 0.003 Å
c	13.853 ± 0.003 Å
α	109.413 ± 0.006°
β	99.263 ± 0.006°
γ	92.666 ± 0.005°
Cell volume	2141.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1655
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
232613 (current)	2019-11-23	cif/ Adding structures of 4347983 via cif-deposit CGI script.	4347983.cif