Crystallography Open Database

Information card for entry 4502839

Preview

Coordinates	4502839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 Br3 Fe N9
Calculated formula	C24 H21 Br3 Fe N9
SMILES	Brc1ccc[n+](c1)C.Brc1c[n+](C)ccc1.Brc1c[n+](ccc1)C.[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N
Title of publication	Cyanometallates as Halogen Bond Acceptors
Authors of publication	Ormond-Prout, Johnathan E.; Smart, Paul; Brammer, Lee
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	205
a	18.7217 ± 0.0005 Å
b	9.9933 ± 0.0003 Å
c	14.8638 ± 0.0004 Å
α	90°
β	102.81 ± 0.002°
γ	90°
Cell volume	2711.68 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.426
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
179559 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/28.	4502839.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502839.cif
37764	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502834, 4502835, 4502836, 4502837, 4502838, 4502839, 4502840, 4502841, 4502842, 4502843, 4502844, 4502845, 4502846 via cif-deposit CGI script.	4502839.cif