Crystallography Open Database

Information card for entry 4088388

Preview

Coordinates	4088388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H62 K N O4 P2
Calculated formula	C31 H62 K N O4 P2
SMILES	c12n(c(ccc1)=CP(C(C)(C)C)C(C)(C)C)[K]13([O](C)CC[O]1C)([O](C)CC[O]3C)[P](C2)(C(C)(C)C)C(C)(C)C
Title of publication	Potassium and Lithium Complexes with Monodeprotonated, Dearomatized PNP and PNCNHC Pincer-Type Ligands
Authors of publication	Simler, Thomas; Karmazin, Lydia; Bailly, Corinne; Braunstein, Pierre; Danopoulos, Andreas A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	6
Pages of publication	903
a	10 ± 0.003 Å
b	17.279 ± 0.005 Å
c	22.758 ± 0.007 Å
α	90°
β	101.244 ± 0.007°
γ	90°
Cell volume	3857 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0947
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
237533 (current)	2019-11-24	cif/ Adding structures of 4088386, 4088387, 4088388, 4088389, 4088390 via cif-deposit CGI script.	4088388.cif