Crystallography Open Database

Information card for entry 7710438

Preview

Coordinates	7710438.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Juglophen
Formula	C27 H18 Cl2 N2 O4
Calculated formula	C27 H18 Cl2 N2 O4
SMILES	ClCCl.Oc1cccc2C(=O)C=CC(=N\c3c(/N=C4\C=CC(=O)c5cccc(O)c45)cccc3)/c12
Title of publication	Juglophen: a tetradentate non-innocent electron sponge naphthoquinone-imine ligand and its reduced and oxidized nickel complexes [Ni(jp)]<sup>-,0,+</sup> .
Authors of publication	Schumann, Henrik; Klein, Marius; Prinzisky, Christian; Burghaus, Olaf; Sundermeyer, Jörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	24
Pages of publication	9348 - 9356
a	8.132 ± 0.0003 Å
b	15.8283 ± 0.0006 Å
c	17.4326 ± 0.0007 Å
α	90°
β	94.582 ± 0.002°
γ	90°
Cell volume	2236.68 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0574
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
276611 (current)	2022-07-06	cif/ Updating files of 7710437, 7710438, 7710439 Original log message: Adding full bibliography for 7710437--7710439.cif.	7710438.cif
275896	2022-06-08	cif/ Adding structures of 7710437, 7710438, 7710439 via cif-deposit CGI script.	7710438.cif