Crystallography Open Database

Information card for entry 7047200

Preview

Coordinates	7047200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 B2 F8 Fe N6 Se2
Calculated formula	C36 H34 B2 F8 Fe N6 Se2
Title of publication	Selective cation and anion guest binding in host selenazamacrocycles.
Authors of publication	Patel, Upali; Abbas, Mohammed A.; McMillen, Colin D.; Brumaghim, Julia L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	35
Pages of publication	12066 - 12070
a	13.1966 ± 0.0005 Å
b	17.7653 ± 0.0007 Å
c	16.4051 ± 0.0006 Å
α	90°
β	102.079 ± 0.001°
γ	90°
Cell volume	3760.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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
229935 (current)	2019-11-17	cif/ Updating files of 7047199, 7047200, 7047201 Original log message: Adding full bibliography for 7047199--7047201.cif.	7047200.cif
209351	2018-08-02	cif/ Adding structures of 7047199, 7047200, 7047201 via cif-deposit CGI script.	7047200.cif