Crystallography Open Database

Information card for entry 7048357

Preview

Coordinates	7048357.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6c
Formula	C16 H12 N O4 Re
Calculated formula	C16 H12 N O4 Re
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	15.3555 ± 0.0007 Å
b	6.1536 ± 0.0003 Å
c	29.7559 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2811.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
224588 (current)	2019-11-08	cif/ Updating files of 7048356, 7048357, 7048358 Original log message: Adding full bibliography for 7048356--7048358.cif.	7048357.cif
212565	2018-12-13	cif/ Adding structures of 7048356, 7048357, 7048358 via cif-deposit CGI script.	7048357.cif