Crystallography Open Database

Information card for entry 4341454

Preview

Coordinates	4341454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H100 Fe2 N8 S2
Calculated formula	C86 H100 Fe2 N8 S2
SMILES	c12=C(c3[n]4c(=Cc5n6c(C=c7c(c(c8C=c(c(c1CC)CC)n2[Fe]46([n]78)Sc1ccccc1)CC)CC)c(c5CC)CC)c(c3CC)CC)CCC1=c2c(c(c3C=c4c(c(c5=Cc6[n]7c(=Cc8n(c1c(c8CC)CC)[Fe]7([n]23)(n45)Sc1ccccc1)c(c6CC)CC)CC)CC)CC)CC
Title of publication	Axial Thiophenolate Coordination on Diiron(III)bisporphyrin: Influence of Heme‒Heme Interactions on Structure, Function and Electrochemical Properties of the Individual Heme Center
Authors of publication	Sil, Debangsu; Tuglak Khan, Firoz Shah; Rath, Sankar Prasad
Journal of publication	Inorganic Chemistry
Year of publication	2014
Pages of publication	141106083232007
a	14.517 ± 0.005 Å
b	17.068 ± 0.005 Å
c	14.872 ± 0.005 Å
α	90 ± 0.005°
β	90.352 ± 0.005°
γ	90 ± 0.005°
Cell volume	3685 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0646
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179517 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341454.cif
126612	2014-11-07	cif/ Adding structures of 4341454, 4341455, 4341456, 4341457 via cif-deposit CGI script.	4341454.cif