Crystallography Open Database

Information card for entry 4001230

Preview

Coordinates	4001230.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phen:1,4-tfbb 2/1
Chemical name	phenazine:1,4-dibromotetrafluorobenzene 2/1
Formula	C30 H16 Br2 F4 N2
Calculated formula	C30 H16 Br2 F4 N4
SMILES	c1ccc2c(c1)nc1c(n2)cccc1.c1ccc2c(c1)nc1c(n2)cccc1.Fc1c(Br)c(F)c(c(c1F)Br)F
Title of publication	Structural Equivalence of Br and I Halogen Bonds: A Route to Isostructural Materials with Controllable Properties
Authors of publication	Cinčić, Dominik; Friščić, Tomislav; Jones, William
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	21
Pages of publication	6623
a	5.6897 ± 0.0001 Å
b	13.6631 ± 0.0003 Å
c	16.5159 ± 0.0004 Å
α	90°
β	99.566 ± 0.001°
γ	90°
Cell volume	1266.08 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001230.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001230.cif
41927	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001230, 4001231, 4001232, 4001233, 4001234 via cif-deposit CGI script.	4001230.cif