Crystallography Open Database

Information card for entry 7024062

Preview

Coordinates	7024062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 Br2 Fe N4
Calculated formula	C21 H32 Br2 Fe N4
SMILES	[Fe]1(Br)(Br)[n]2c(=CNC(C)(C)C)ccc2C(C)(C)c2[n]1c(cc2)=CNC(C)(C)C
Title of publication	Tautomerisation and hydrogen-bonding interactions in four-coordinate metal halide and azide complexes of N-donor-extended dipyrromethanes.
Authors of publication	Reid, Stuart D.; Wilson, Claire; Blake, Alexander J.; Love, Jason B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	418 - 425
a	8.917 ± 0.0008 Å
b	9.412 ± 0.0009 Å
c	14.4922 ± 0.0014 Å
α	99.138 ± 0.002°
β	96.256 ± 0.002°
γ	92.283 ± 0.002°
Cell volume	1191.67 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
179945 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/40.	7024062.cif
92088	2014-01-12	cif/ Adding structures of 7024062, 7024063 via cif-deposit CGI script.	7024062.cif