Crystallography Open Database

Information card for entry 4075698

Preview

Coordinates	4075698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H55 Li2 N2 O2 P
Calculated formula	C46 H55 Li2 N2 O2 P
SMILES	[P]1(c2c([N]3(c4c(cc(cc4C)C)C)[Li]([O]4CCCC4)[N](c4c(cc(cc4C)C)C)(c4ccc(cc14)C)[Li]3[O]1CCCC1)ccc(c2)C)c1ccccc1
Title of publication	A New Arene-Bridged Diamidophosphine Ligand and Its Coordination Chemistry with Zirconium(IV)
Authors of publication	MacLachlan, Erin A.; Fryzuk, Michael D.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1112
a	12.0195 ± 0.0011 Å
b	24.292 ± 0.002 Å
c	14.2557 ± 0.0011 Å
α	90°
β	102.308 ± 0.004°
γ	90°
Cell volume	4066.7 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4075698.cif
178645	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075698.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075698.cif
50627	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075698, 4075699 via cif-deposit CGI script.	4075698.cif