Crystallography Open Database

Information card for entry 1548638

Preview

Coordinates	1548638.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neivf10
Formula	C30.71 H44.57 Br1.14 Fe N2 O2.86
Calculated formula	C30.712 H44.568 Br1.144 Fe N2 O2.856
SMILES	Br[Fe]1([O]2C(OCCC2)CC1)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
Title of publication	NHC and nucleophile chelation effects on reactive iron(ii) species in alkyl-alkyl cross-coupling.
Authors of publication	Fleischauer, Valerie E.; Muñoz Iii, Salvador B; Neate, Peter G. N.; Brennessel, William W.; Neidig, Michael L.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1878 - 1891
a	15.186 ± 0.002 Å
b	13.4178 ± 0.0013 Å
c	17.1643 ± 0.0016 Å
α	90°
β	112.449 ± 0.0014°
γ	90°
Cell volume	3232.4 ± 0.6 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228785 (current)	2019-11-17	cif/ Updating files of 1548638, 1548639, 1548640 Original log message: Adding full bibliography for 1548638--1548640.cif.	1548638.cif
204958	2018-01-09	cif/ Adding structures of 1548638, 1548639, 1548640 via cif-deposit CGI script.	1548638.cif