Crystallography Open Database

Information card for entry 4088896

Preview

Coordinates	4088896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H98 N6
Calculated formula	C72 H98 N6
SMILES	N1=C([C@@H]2[C@@H]([C@H](/C1=C(/Nc1c(cccc1C(C)C)C(C)C)C)[C@H]1C(=N/C([C@@H]2[C@@H]1CC=C)=C(\Nc1c(cccc1C(C)C)C(C)C)C)C(=N\c1c(cccc1C(C)C)C(C)C)\C)CC=C)/C(=N/c1c(cccc1C(C)C)C(C)C)C
Title of publication	Oxygen-Induced Dimerization of Alkyl-Manganese(II) 2,6-Bisiminopyridine Complexes: Selective Synthesis of a New Ditopic NNN-Pincer Ligand
Authors of publication	Sandoval, John J.; Melero, Cristóbal; Palma, Pilar; Álvarez, Eleuterio; Rodríguez-Delgado, Antonio; Cámpora, Juan
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3336
a	13.1609 ± 0.0007 Å
b	14.6512 ± 0.0008 Å
c	19.2049 ± 0.0012 Å
α	109.32 ± 0.002°
β	107.385 ± 0.002°
γ	91.274 ± 0.002°
Cell volume	3304.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1606
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
237872 (current)	2019-11-24	cif/ Adding structures of 4088896, 4088897, 4088898 via cif-deposit CGI script.	4088896.cif