Crystallography Open Database

Information card for entry 7124944

Preview

Coordinates	7124944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 N4 Na4 O6
Calculated formula	C56 H82 N4 Na4 O6
SMILES	[Na]12([O]3CCCC3)[N]34(=C5C=CC=C[C@@H]6C5=[N](C(C)C)([Na]3([O]3CCCC3)[O]3CCCC3)[Na]4([O]3CCCC3)[N]23(=C2C=CC=C[C@@H]6C2=[N]1(C(C)C)[Na]3([O]1CCCC1)[O]1CCCC1)c1ccccc1)c1ccccc1.[Na]12([O]3CCCC3)[N]34(=C5C=CC=C[C@H]6C5=[N](C(C)C)([Na]3([O]3CCCC3)[O]3CCCC3)[Na]4([O]3CCCC3)[N]23(=C2C=CC=C[C@H]6C2=[N]1(C(C)C)[Na]3([O]1CCCC1)[O]1CCCC1)c1ccccc1)c1ccccc1
Title of publication	Aminotroponiminates as tunable, redox-active ligands: reversible single electron transfer and reductive dimerisation.
Authors of publication	Lichtenberg, C.; Krummenacher, I.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	65
Pages of publication	10044 - 10047
a	18.372 ± 0.006 Å
b	10.659 ± 0.002 Å
c	28.255 ± 0.005 Å
α	90°
β	100.193 ± 0.01°
γ	90°
Cell volume	5446 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1371
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234370 (current)	2019-11-23	cif/ Adding structures of 7124944 via cif-deposit CGI script.	7124944.cif