Crystallography Open Database

Information card for entry 7226539

Preview

Coordinates	7226539.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 2
Formula	C32 H23 Br2 F6 Fe N12 O8.5 S2
Calculated formula	C32 H18 Br2 F6 Fe N12 O8.5 S2
Title of publication	From six-coordinate to eight-coordinate iron(ii) complexes with pyridyltriazolo-pyridine frameworks
Authors of publication	Adam, Rosa; Ballesteros-Garrido, Rafael; Ferrer, Sacramento; Abarca, Belén; Ballesteros, Rafael; Real, José Antonio; Muñoz, M. Carmen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	41
Pages of publication	7950
a	12.328 ± 0.0006 Å
b	20.697 ± 0.0008 Å
c	17.7258 ± 0.001 Å
α	90°
β	117.72 ± 0.004°
γ	90°
Cell volume	4003.7 ± 0.4 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	8
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	0.1649
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2422
Weighted residual factors for all reflections included in the refinement	0.3225
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
188078 (current)	2016-11-08	cif/ Updating files of 7226538, 7226539 Original log message: Adding full bibliography for 7226538--7226539.cif.	7226539.cif
186550	2016-09-14	cif/ Adding structures of 7226538, 7226539 via cif-deposit CGI script.	7226539.cif