Crystallography Open Database

Information card for entry 7048591

Preview

Coordinates	7048591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 Cl2 Fe N5 O
Calculated formula	C19 H27 Cl2 Fe N5 O
Title of publication	O-H and (CO)N-H bond weakening by coordination to Fe(ii).
Authors of publication	Resa, Sandra; Millán, Alba; Fuentes, Noelia; Crovetto, Luis; Luisa Marcos, M.; Lezama, Luis; Choquesillo-Lazarte, Duane; Blanco, Victor; Campaña, Araceli G; Cárdenas, Diego J; Cuerva, Juan M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	6
Pages of publication	2179 - 2189
a	10.5537 ± 0.0006 Å
b	11.644 ± 0.0006 Å
c	17.9699 ± 0.001 Å
α	90°
β	100.349 ± 0.002°
γ	90°
Cell volume	2172.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
224143 (current)	2019-11-07	cif/ Updating files of 7048585, 7048586, 7048587, 7048588, 7048589, 7048590, 7048591 Original log message: Adding full bibliography for 7048585--7048591.cif.	7048591.cif
213032	2019-01-13	cif/ Adding structures of 7048585, 7048586, 7048587, 7048588, 7048589, 7048590, 7048591 via cif-deposit CGI script.	7048591.cif