Crystallography Open Database

Information card for entry 4320336

4320335 << 4320336 >> 4320337

Preview

Coordinates	4320336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H52 Fe N4 O2 S
Calculated formula	C59 H52 Fe N4 O2 S
SMILES	[Fe]123(n4c5C(=C6NC=C(C36)C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)c1ccccc1)Sc1ccc(cc1)C.O1CCCC1.O1CCCC1
Title of publication	Synthesis and Characterization of Iron N-Confused Porphyrins: Structural Evidences of Agostic Interaction
Authors of publication	Wan-Chin Chen; Chen-Hsiung Hung
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5070 - 5071
a	13.4489 ± 0.0015 Å
b	13.6169 ± 0.0015 Å
c	14.3453 ± 0.0015 Å
α	72.921 ± 0.002°
β	83.036 ± 0.002°
γ	77.615 ± 0.002°
Cell volume	2448 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1205
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	0.716
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
179306 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/03.	4320336.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320336.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320336.cif
17240	2011-04-05	../uploads/cif-deposit/cod/cif Adding structures of 4320336 via cif-deposit CGI script.	4320336.cif