Crystallography Open Database

Information card for entry 1548715

Preview

Coordinates	1548715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 Cl Fe N4 O7
Calculated formula	C44 H60 Cl Fe N4 O7
SMILES	[Fe]123([O]4CCCC4)([O]4CCCC4)[n]4c5=C(CCC)c6n3c(cc6)C(=c3[n]2c(C(=c2n1c(=C(CCC)c4cc5)cc2)CCC)cc3)CCC.Cl(=O)(=O)(=O)[O-].O1CCCC1
Title of publication	Effect of the Ruffled Porphyrin Ring on Electronic Structures: Structure and Characterization of [Fe(TalkylP)(OClO3)] and [Fe(TPrP)(THF)2]ClO4 (alkyl = Ethyl, Et and n-Propyl, Pr)
Authors of publication	Ming Li; Allen G. Oliver; Teresa J. Neal; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of Porphyrins and Phthalocyanines
Year of publication	2013
Journal volume	17
Pages of publication	118 - 124
a	23.085 ± 0.002 Å
b	18.8929 ± 0.0005 Å
c	9.484 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4136.4 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
205357 (current)	2018-01-18	cif/ Adding structures of 1548715 via cif-deposit CGI script.	1548715.cif