Crystallography Open Database

Information card for entry 1574768

Preview

Coordinates	1574768.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile monohydrate
Formula	C20 H20 Fe N2 O3
Calculated formula	C20 H20 Fe N2 O3
Title of publication	2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile monohydrate
Authors of publication	Nyapola, Carren; Juma, David O.; Zamisa, Sizwe J.; Njogu, Eric M.; Omondi, Bernard
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	5
Pages of publication	x250468
a	9.244 ± 0.0004 Å
b	10.3415 ± 0.0004 Å
c	11.0093 ± 0.0005 Å
α	65.358 ± 0.003°
β	66.714 ± 0.002°
γ	81.236 ± 0.002°
Cell volume	878.59 ± 0.07 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1574768.cif
299892	2025-05-31	cif/ Adding structures of 1574768 via cif-deposit CGI script.	1574768.cif