Crystallography Open Database

Information card for entry 7231806

Preview

Coordinates	7231806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dibromo-bis(3-cyanopyridine)iron
Chemical name	Catena-dibromo-bis(3-cyanopyridine)iron
Formula	C12 H8 Br2 Fe N4
Calculated formula	C12 H8 Br2 Fe N4
SMILES	[Fe]1([n]2cccc(C#N)c2)([n]2cccc(C#N)c2)[Br][Fe]([n]2cccc(C#N)c2)([n]2cccc(C#N)c2)(Br)(Br)[Br]1
Title of publication	3-Cyanopyridine as a bridging and terminal ligand in coordination polymers
Authors of publication	Heine, Miriam; Fink, Lothar; Schmidt, Martin U.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	46
Pages of publication	7556
a	27.128 ± 0.005 Å
b	7.1722 ± 0.0014 Å
c	3.7881 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	737 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor R(I) for significantly intense reflections	0.01191
Goodness-of-fit parameter for all reflections	1.127
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287932 (current)	2023-12-01	cif/ Removed the '_space_group' data item from multiple entries since it is not defined in the official IUCr dictionaries and the same information is already expressed using different data items.	7231806.cif
229027	2019-11-17	cif/ Updating files of 7231797, 7231798, 7231799, 7231800, 7231801, 7231802, 7231803, 7231804, 7231805, 7231806, 7231807, 7231808 Original log message: Adding full bibliography for 7231797--7231808.cif.	7231806.cif
211959	2018-11-15	cif/ Adding structures of 7231806 via cif-deposit CGI script.	7231806.cif