Crystallography Open Database

Information card for entry 4337909

Preview

Coordinates	4337909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Fe N12 O8 S2
Calculated formula	C42 H42 Fe N12 O8 S2
SMILES	c1ccn2[n]1[Fe]134([n]5cccn5C(n5ccc[n]15)n1ccc[n]41)[n]1n(ccc1)C2n1ccc[n]31.[O-]S(=O)(=O)c1cc2c(cc1)cccc2.OC.O=S(=O)([O-])c1ccc2ccccc2c1.OC
Title of publication	Polynuclear Iron(II)-Aminotriazole Spincrossover Complexes (Polymers) In Solution.
Authors of publication	Bräunlich, Irene; Sánchez-Ferrer, Antoni; Bauer, Matthias; Schepper, Rahel; Knüsel, Philippe; Dshemuchadse, Julia; Mezzenga, Raffaele; Caseri, Walter
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	7
Pages of publication	3546
a	9.38858 ± 0.00005 Å
b	10.62813 ± 0.00006 Å
c	11.51412 ± 0.00006 Å
α	72.9455 ± 0.0004°
β	75.4527 ± 0.0004°
γ	84.9335 ± 0.0004°
Cell volume	1063.05 ± 0.01 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	0.0387
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179482 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/79.	4337909.cif
109900	2014-04-17	cif/ Updating files of 4337909 Original log message: Adding full bibliography for 4337909.cif.	4337909.cif
108485	2014-04-02	cif/ Adding structures of 4337909 via cif-deposit CGI script.	4337909.cif