Crystallography Open Database

Information card for entry 7126211

Preview

Coordinates	7126211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H126 Fe9 N6 O6
Calculated formula	C48 H114 Fe9 N6 O6
Title of publication	Self-assembly of an organometallic Fe<sub>9</sub>O<sub>6</sub> cluster from aerobic oxidation of (tmeda)Fe(CH<sub>2</sub><sup>t</sup>Bu)<sub>2</sub>.
Authors of publication	Kephart, Jonathan A.; Hecht, Zachary; Livesay, Brooke N.; Bhowmick, Indrani; Shores, Matthew P.; Popescu, V. Codrina; Arulsamy, Navamoney; Hulley, Elliott B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	37
Pages of publication	4994 - 4997
a	16.9429 ± 0.0013 Å
b	16.9429 ± 0.0013 Å
c	23.233 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5775.8 ± 0.8 Å³
Cell temperature	116 ± 2 K
Ambient diffraction temperature	116 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
252689 (current)	2020-06-05	cif/ Updating files of 7126210, 7126211 Original log message: Adding full bibliography for 7126210--7126211.cif.	7126211.cif
249378	2020-03-14	cif/ Adding structures of 7126210, 7126211 via cif-deposit CGI script.	7126211.cif