Crystallography Open Database

Information card for entry 4088387

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Structure parameters

Formula	C33 H51 Li N3 O P
Calculated formula	C33 H51 Li N3 O P
SMILES	C12N(C=CN1c1cccc3C=P(C(C)(C)C)(C(C)(C)C)[Li]=2([n]13)[O](CC)CC)c1c(cccc1C(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	8.2117 ± 0.0006 Å
b	12.9279 ± 0.001 Å
c	18.0555 ± 0.0015 Å
α	81.097 ± 0.002°
β	78.611 ± 0.002°
γ	76.631 ± 0.002°
Cell volume	1816.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0932
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088387.cif
237533	2019-11-24	cif/ Adding structures of 4088386, 4088387, 4088388, 4088389, 4088390 via cif-deposit CGI script.	4088387.cif