Crystallography Open Database

Information card for entry 4312111

Preview

Coordinates	4312111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 Cl2 Fe N6
Calculated formula	C15 H26 Cl2 Fe N6
SMILES	[Fe]1(Cl)(Cl)[N]2=C3N(CCCN3CCC2)CN2C3=[N]1CCCN3CCC2
Title of publication	Multiple Coordination Geometries Supported by Methylene-Linked Guanidines
Authors of publication	Sarah H. Oakley; Martyn P. Coles; Peter B. Hitchcock
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7564 - 7566
a	9.4021 ± 0.0003 Å
b	8.2761 ± 0.0003 Å
c	12.2393 ± 0.0004 Å
α	90°
β	108.886 ± 0.002°
γ	90°
Cell volume	901.1 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.628
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312111.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312111.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312111.cif
3616	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312111 via cif-deposit CGI script.	4312111.cif