Crystallography Open Database

Information card for entry 4327749

Preview

Coordinates	4327749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 Br N6
Calculated formula	C25 H21 Br N6
Title of publication	Anion-Dependent Formation of Helicates versus Mesocates of Triple-Stranded M2L3 (M = Fe2+, Cu2+) Complexes
Authors of publication	Fengjuan Cui; Shaoguang Li; Chuandong Jia; Jennifer S. Mathieson; Leroy Cronin; Xiao-Juan Yang; Biao Wu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	179 - 187
a	8.8357 ± 0.0011 Å
b	13.0305 ± 0.0017 Å
c	19.233 ± 0.002 Å
α	90°
β	101.492 ± 0.002°
γ	90°
Cell volume	2170 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0579
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179380 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/77.	4327749.cif
76671	2013-03-21	cif/ Adding structures of 4327749 via cif-deposit CGI script.	4327749.cif