Crystallography Open Database

Information card for entry 7126210

Preview

Coordinates	7126210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Fe N2 O2
Calculated formula	C44 H46 Fe N2 O2
SMILES	[Fe]1(OC(c2ccccc2)(c2ccccc2)c2ccccc2)(OC(c2ccccc2)(c2ccccc2)c2ccccc2)[N](C)(C)CC[N]1(C)C
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	17.7 ± 0.002 Å
b	10.2249 ± 0.0012 Å
c	20.534 ± 0.003 Å
α	90°
β	101.099 ± 0.002°
γ	90°
Cell volume	3646.7 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1281
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	7126210.cif
249378	2020-03-14	cif/ Adding structures of 7126210, 7126211 via cif-deposit CGI script.	7126210.cif