Crystallography Open Database

Information card for entry 7048358

Preview

Coordinates	7048358.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6a
Formula	C18 H17 Fe N O
Calculated formula	C18 H17 Fe N O
Title of publication	A novel type of organometallic 2-R-2,4-dihydro-1H-3,1-benzoxazine with R = [M(η<sup>5</sup>-C<sub>5</sub>H<sub>4</sub>)(CO)<sub>3</sub>] (M = Re or Mn) units. Experimental and computational studies of the effect of substituent R on ring-chain tautomerism.
Authors of publication	Oyarzo, Juan; Bosque, Ramón; Toro, Patricia; Silva, Carlos P.; Arancibia, Rodrigo; Font-Bardía, Mercè; Artigas, Vania; Calvis, Carme; Messeguer, Ramon; Klahn, A. Hugo; López, Concepción
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	3
Pages of publication	1023 - 1039
a	5.9213 ± 0.0002 Å
b	7.5337 ± 0.0003 Å
c	16.2535 ± 0.0007 Å
α	90°
β	96.7714 ± 0.0015°
γ	90°
Cell volume	720 ± 0.05 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
224588 (current)	2019-11-08	cif/ Updating files of 7048356, 7048357, 7048358 Original log message: Adding full bibliography for 7048356--7048358.cif.	7048358.cif
212565	2018-12-13	cif/ Adding structures of 7048356, 7048357, 7048358 via cif-deposit CGI script.	7048358.cif