Crystallography Open Database

Information card for entry 4323636

Preview

Coordinates	4323636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 Fe4 N2
Calculated formula	C54 H42 Fe4 N2
SMILES	[Fe]12345678([c]9(c%10cc([c]%11%12[cH]%13[Fe]%14%15%16%17%18%19%11([cH]%12[cH]%14[cH]%13%15)[cH]%11[cH]%16[cH]%17[cH]%18[cH]%19%11)cc(c%10)C#N)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Topological Effects on Intramolecular Electron Transfer via Quantum Interference
Authors of publication	Cendrine Patoux; Christophe Coudret; Jean-Pierre Launay; Christian Joachim; André Gourdon
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	5037 - 5049
a	12.702 ± 0.001 Å
b	13.389 ± 0.001 Å
c	14.33 ± 0.001 Å
α	109.5 ± 0.01°
β	90.77 ± 0.01°
γ	113.37 ± 0.01°
Cell volume	2078.6 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	24 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	0.6345
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4323636.html