Crystallography Open Database

Information card for entry 4068868

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Coordinates	4068868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl N2 Nb O2
Calculated formula	C26 H36 Cl N2 Nb O2
SMILES	C1(=C(C)[Nb]2341([N](CC[N]2(Cc1c(c(cc(c1)C)C)O3)Cc1cc(cc(c1O4)C)C)(C)C)Cl)C
Title of publication	Amine−Phenolate Ligands in Niobium Chemistry: π-Interactions Probed by an Ancillary Alkyne Ligand
Authors of publication	Despagnet-Ayoub, Emmanuelle; Schigand, Sophie; Vendier, Laure; Etienne, Michel
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2188
a	12.069 ± 0.0009 Å
b	14.3034 ± 0.0012 Å
c	15.0363 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2595.7 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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