Crystallography Open Database

Information card for entry 4088049

Preview

Coordinates	4088049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H67 N3 P2 Yb
Calculated formula	C39 H67 N3 P2 Yb
SMILES	[Yb]123456789([N](=P(CC)(CC)CC)Cc%10[n]1c(ccc%10)CN=P(CC)(CC)CC)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
Title of publication	η5‒η1Switch in Divalent Phosphaytterbocene Complexes with Neutral Iminophosphoranyl Pincer Ligands: Solid-State Structures and Solution NMR1JYb‒PCoupling Constants
Authors of publication	Cheisson, Thibault; Auffrant, Audrey; Nocton, Grégory
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5470
a	12.436 ± 0.001 Å
b	19.958 ± 0.001 Å
c	16.539 ± 0.001 Å
α	90°
β	106.207 ± 0.001°
γ	90°
Cell volume	3941.8 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0517
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237231 (current)	2019-11-24	cif/ Adding structures of 4088047, 4088048, 4088049, 4088050, 4088051, 4088052, 4088053, 4088054 via cif-deposit CGI script.	4088049.cif