Crystallography Open Database

Information card for entry 1548713

Preview

Coordinates	1548713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl Fe N4 O4
Calculated formula	C28 H28 Cl Fe N4 O4
SMILES	[Fe]123([n]4c5ccc4=C(c4n1c(cc4)C(=c1[n]2c(cc1)C(=c1n3c(=C5CC)cc1)CC)CC)CC)OCl(=O)(=O)=O
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	10.2565 ± 0.0004 Å
b	10.9066 ± 0.0009 Å
c	12.5276 ± 0.0013 Å
α	111.095 ± 0.012°
β	96.075 ± 0.008°
γ	105.626 ± 0.007°
Cell volume	1226.7 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
205355 (current)	2018-01-18	cif/ Adding structures of 1548713 via cif-deposit CGI script.	1548713.cif