Crystallography Open Database

Information card for entry 4132605

Preview

Coordinates	4132605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C450.5 H382.5 B16 F88 Fe8 N76
Calculated formula	C450.5 H382.5 B11.15 F68.6 Fe8 N76
Title of publication	Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe<sub>4</sub>L<sub>6</sub> Tetrahedron.
Authors of publication	Roberts, Derrick A.; Pilgrim, Ben S.; Sirvinskaite, Giedre; Ronson, Tanya K.; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9616 - 9623
a	43.0969 ± 0.0006 Å
b	37.9996 ± 0.0004 Å
c	36.5407 ± 0.0006 Å
α	90°
β	110.741 ± 0.002°
γ	90°
Cell volume	55963.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1618
Residual factor for significantly intense reflections	0.1462
Weighted residual factors for significantly intense reflections	0.381
Weighted residual factors for all reflections included in the refinement	0.3952
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242552 (current)	2019-11-26	cif/ Adding structures of 4132605 via cif-deposit CGI script.	4132605.cif