Crystallography Open Database

Information card for entry 7710476

Preview

Coordinates	7710476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Fe N4 P2
Calculated formula	C46 H40 Fe N4 P2
SMILES	[Fe]1234([P](CCN1c1cccc5ccc[n]2c15)(c1ccccc1)c1ccccc1)[P](CCN3c1cccc2ccc[n]4c12)(c1ccccc1)c1ccccc1
Title of publication	Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation State Dictates Geometry While Coordination Environment Dictates N-H Acidity and Bond Strength
Authors of publication	Gradiski, Matthew Viktor; Rennie, Benjamin E.; Lough, Alan; Morris, Robert H.
Journal of publication	Dalton Transactions
Year of publication	2022
a	18.3954 ± 0.0009 Å
b	10.9104 ± 0.0004 Å
c	19.8924 ± 0.0009 Å
α	90°
β	112.72 ± 0.002°
γ	90°
Cell volume	3682.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
276011 (current)	2022-06-14	cif/ Adding structures of 7710473, 7710474, 7710475, 7710476, 7710477, 7710478, 7710479, 7710480 via cif-deposit CGI script.	7710476.cif